(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid

C17H25NO4 — CID 119360898

IUPAC(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-13(2)11-15(17(20)21)18-16(19)9-6-10-22-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyLBPOYSZPZISYMN-HNNXBMFYSA-N
MW307.39 g/mol
LogP2.60
Rot. Bonds10

About (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid

(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid (PubChem CID 119360898) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
PubChem CID119360898
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-13(2)11-15(17(20)21)18-16(19)9-6-10-22-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyLBPOYSZPZISYMN-HNNXBMFYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2R)-3-(2-fluorophenyl)-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 170714569
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
4-phenylmethoxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 49387025
4-phenylmethoxy-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 94363724
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
4-phenylmethoxy-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 94363723
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid (CID 119360898) is (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)CCCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid?
The InChIKey is LBPOYSZPZISYMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(2)11-15(17(20)21)18-16(19)9-6-10-22-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid?
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid is sourced from PubChem (CID 119360898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).