(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid

C17H25NO4 — CID 70123658

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,3)11-15(19)18-14(16(20)21)9-10-22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMHCLISOCOGLXQZ-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid

(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid (PubChem CID 70123658) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
PubChem CID70123658
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-17(2,3)11-15(19)18-14(16(20)21)9-10-22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMHCLISOCOGLXQZ-AWEZNQCLSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid (CID 70123658) is (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid is CC(C)(C)CC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid?
The InChIKey is MHCLISOCOGLXQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)11-15(19)18-14(16(20)21)9-10-22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid?
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 70123658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).