(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid

C14H19NO4 — CID 54315643

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
SMILESCc1ccc(COC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO4/c1-9(2)12(13(16)17)15-14(18)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeySNYOKDOMKOEMPN-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.33
Rot. Bonds5

About (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid (PubChem CID 54315643) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
PubChem CID54315643
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
SMILESCc1ccc(COC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO4/c1-9(2)12(13(16)17)15-14(18)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeySNYOKDOMKOEMPN-LBPRGKRZSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]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

Related Compounds

3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
CID 146503042
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
CID 86699909
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid (CID 54315643) is (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid is Cc1ccc(COC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid?
The InChIKey is SNYOKDOMKOEMPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)12(13(16)17)15-14(18)19-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 54315643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).