(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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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).