2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid

C21H27N3O5S — CID 142913661

IUPAC2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H27N3O5S/c22-18(15-17-9-5-2-6-10-17)20(25)24-19(12-11-16-7-3-1-4-8-16)21(26)23-13-14-30(27,28)29/h1-10,18-19H,11-15,22H2,(H,23,26)(H,24,25)(H,27,28,29)/t18-,19-/m0/s1
InChIKeyZYVXJIAAMONDFD-OALUTQOASA-N
MW433.53 g/mol
LogP0.68
Rot. Bonds11

About 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid (PubChem CID 142913661) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
PubChem CID142913661
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H27N3O5S/c22-18(15-17-9-5-2-6-10-17)20(25)24-19(12-11-16-7-3-1-4-8-16)21(26)23-13-14-30(27,28)29/h1-10,18-19H,11-15,22H2,(H,23,26)(H,24,25)(H,27,28,29)/t18-,19-/m0/s1
InChIKeyZYVXJIAAMONDFD-OALUTQOASA-N
XLogP0.68
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
CID 87514320
(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 166830182
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-N-[(3S)-1-ethoxy-2-oxo-5-phenylpentan-3-yl]-3-phenylpropanamide
CID 131722875
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid (CID 142913661) is 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid?
The InChIKey is ZYVXJIAAMONDFD-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N3O5S/c22-18(15-17-9-5-2-6-10-17)20(25)24-19(12-11-16-7-3-1-4-8-16)21(26)23-13-14-30(27,28)29/h1-10,18-19H,11-15,22H2,(H,23,26)(H,24,25)(H,27,28,29)/t18-,19-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid has a molecular weight of 433.53 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 142913661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).