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

C17H21N3O4 — CID 24776237

IUPAC(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid
SMILESCC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyAPSVZFVFSGXPEC-GJZGRUSLSA-N
MW331.37 g/mol
LogP1.38
Rot. Bonds9

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

(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid (PubChem CID 24776237) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid
PubChem CID24776237
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid
SMILESCC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyAPSVZFVFSGXPEC-GJZGRUSLSA-N
XLogP1.38
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.38
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]butanoic acid?
The IUPAC name of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid (CID 24776237) is (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid is CC[C@H](N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid?
The InChIKey is APSVZFVFSGXPEC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-14(16(21)22)19-15(17(23)24)8-13-9-18-11-20(13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15,19H,2,8,10H2,1H3,(H,21,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid?
(2S)-2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.38, 9 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]butanoic acid is sourced from PubChem (CID 24776237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).