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

C20H27N3O4 — CID 24776244

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1Cn1cncc1C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyVLZCEGDTIBOTCN-ROUUACIJSA-N
MW373.45 g/mol
LogP2.32
Rot. Bonds10

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

(2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776244) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776244
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1ccccc1Cn1cncc1C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyVLZCEGDTIBOTCN-ROUUACIJSA-N
XLogP2.32
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.32
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-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776244) is (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is Cc1ccccc1Cn1cncc1C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is VLZCEGDTIBOTCN-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)11-15-7-5-4-6-14(15)3/h4-7,10,12-13,17-18,22H,8-9,11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.32, 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-[(2-methylphenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).