methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate

C14H19NO5 — CID 10731503

IUPACmethyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
SMILESCC[C@@H](C(=O)OC)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5/c1-4-12(13(16)18-2)15(19-3)14(17)20-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyMKSNDGSGYKEKAC-LBPRGKRZSA-N
MW281.31 g/mol
LogP2.14
Rot. Bonds6

About methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate

methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate (PubChem CID 10731503) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
PubChem CID10731503
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
SMILESCC[C@@H](C(=O)OC)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5/c1-4-12(13(16)18-2)15(19-3)14(17)20-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1
InChIKeyMKSNDGSGYKEKAC-LBPRGKRZSA-N
XLogP2.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
CID 122232290
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
CID 22868379
benzyl N,N-dimethylcarbamate
CID 12963450
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate (CID 10731503) is methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate is CC[C@@H](C(=O)OC)N(OC)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate?
The InChIKey is MKSNDGSGYKEKAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-12(13(16)18-2)15(19-3)14(17)20-10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate?
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate has a molecular weight of 281.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate is sourced from PubChem (CID 10731503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).