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

C19H23ClFN3O4 — CID 171716274

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(F)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyOOQXYGMWUYCKSJ-IRXDYDNUSA-N
MW411.86 g/mol
LogP2.81
Rot. Bonds10

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

(2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 171716274) has the molecular formula C19H23ClFN3O4 and a molecular weight of 411.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID171716274
Molecular FormulaC19H23ClFN3O4
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(F)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyOOQXYGMWUYCKSJ-IRXDYDNUSA-N
XLogP2.81
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 171716274) is (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(F)cc(Cl)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is OOQXYGMWUYCKSJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 411.86 g/mol, XLogP of 2.81, 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-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 171716274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).