methyl 2-(phenylmethoxycarbonylamino)butanoate

C13H17NO4 — CID 562283

IUPACmethyl 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-11(12(15)17-2)14-13(16)18-9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16)
InChIKeyOOOAOOYFCAQQEY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-(phenylmethoxycarbonylamino)butanoate

methyl 2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 562283) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)butanoate
PubChem CID562283
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-11(12(15)17-2)14-13(16)18-9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16)
InChIKeyOOOAOOYFCAQQEY-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2S)-2-[(4-methylphenyl)methoxycarbonylamino]butanoate
CID 174250819
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
CID 10887775
CID 10887775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)butanoate (CID 562283) is methyl 2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)butanoate is CCC(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is OOOAOOYFCAQQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-11(12(15)17-2)14-13(16)18-9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)butanoate?
methyl 2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 251.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 562283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).