(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid

C22H23N3O4 — CID 24776238

IUPAC(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyGMSIGOAMBXYVOT-PMACEKPBSA-N
MW393.44 g/mol
LogP2.21
Rot. Bonds10

About (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid (PubChem CID 24776238) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid
PubChem CID24776238
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyGMSIGOAMBXYVOT-PMACEKPBSA-N
XLogP2.21
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Mln-4760
CID 448281
2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
CID 9954278
Phe-His
CID 9966159
N-Benzoylhistidine
CID 100001
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
Methyl N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-L-Histidinate
CID 71297169
Histidylphenylalanine
CID 152198
l-Histidyl-l-prolyl-l-phenylalanine
CID 10272250
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
Methyl N-(Carboxymethyl)-N-(2-Phenylethyl)glycyl-L-Histidinate
CID 67422054
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776247
3-(6-Amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
CID 11702405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid (CID 24776238) is (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The InChIKey is GMSIGOAMBXYVOT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(27)19(11-16-7-3-1-4-8-16)24-20(22(28)29)12-18-13-23-15-25(18)14-17-9-5-2-6-10-17/h1-10,13,15,19-20,24H,11-12,14H2,(H,26,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24776238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).