4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

C17H25FN2O3 — CID 174439048

IUPAC4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H25FN2O3/c1-12(2)9-15(19-8-4-7-16(21)22)17(23)20-11-13-5-3-6-14(18)10-13/h3,5-6,10,12,15,19H,4,7-9,11H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyDNIUXEUVNSBICD-HNNXBMFYSA-N
MW324.40 g/mol
LogP2.31
Rot. Bonds10

About 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 174439048) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID174439048
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C17H25FN2O3/c1-12(2)9-15(19-8-4-7-16(21)22)17(23)20-11-13-5-3-6-14(18)10-13/h3,5-6,10,12,15,19H,4,7-9,11H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyDNIUXEUVNSBICD-HNNXBMFYSA-N
XLogP2.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic 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 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 174439048) is 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1cccc(F)c1.
What is the InChIKey of 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is DNIUXEUVNSBICD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(2)9-15(19-8-4-7-16(21)22)17(23)20-11-13-5-3-6-14(18)10-13/h3,5-6,10,12,15,19H,4,7-9,11H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 174439048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).