(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C21H29N3O4 — CID 24776247

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(Cn2cncc2C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)c1
InChIInChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyUSKUEZOPCWQDOH-OALUTQOASA-N
MW387.48 g/mol
LogP2.63
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776247) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776247
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(Cn2cncc2C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)c1
InChIInChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyUSKUEZOPCWQDOH-OALUTQOASA-N
XLogP2.63
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776247) is (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(Cn2cncc2C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is USKUEZOPCWQDOH-OALUTQOASA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)5-18(20(25)26)23-19(21(27)28)9-17-10-22-12-24(17)11-16-7-14(3)6-15(4)8-16/h6-8,10,12-13,18-19,23H,5,9,11H2,1-4H3,(H,25,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dimethylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).