methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate

C14H19NO4 — CID 174250819

IUPACmethyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OCc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-12(13(16)18-3)15-14(17)19-9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyOASLYTBYLDRSEZ-LBPRGKRZSA-N
MW265.31 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate

methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate (PubChem CID 174250819) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate
PubChem CID174250819
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OCc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-12(13(16)18-3)15-14(17)19-9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyOASLYTBYLDRSEZ-LBPRGKRZSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate (CID 174250819) is methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate is CC[C@H](NC(=O)OCc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate?
The InChIKey is OASLYTBYLDRSEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-12(13(16)18-3)15-14(17)19-9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate?
methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 174250819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).