CAS 9007-90-3|(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid|GLIADIN|(...

General Information

Structure

Molecular Formula

C₂₉H₄₁N₇O₉

Molecular Mass

631.67734

Exact Mass

631.29657593

Charge

InChI

InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)/t18-,19-,20-,21-,22-/m0/s1

InChIKey

HZWWPUTXBJEENE-YFNVTMOMSA-N

Canonic Smiles

NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N

Isomeric Smiles

C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O

Calculated Properties

JChem

Acid pKa

3.4107041

H Acceptors

H Donor

LogD (pH = 5.5)

-5.4110403

LogD (pH = 7.4)

-5.565801

Log P

-5.414334

Molar Refractivity

156.8902

Polarizability

61.36924

Polar Surface Area

268.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid

Synonyms

GLIADIN

IUPAC name

(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties