methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate

C12H15ClN2O4 — CID 89131387

IUPACmethyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](CNCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15ClN2O4/c1-18-11(16)10(7-14-13)15-12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyGVMJBHVOTDPEHT-SNVBAGLBSA-N
MW286.72 g/mol
LogP1.20
Rot. Bonds6

About methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 89131387) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID89131387
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namemethyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](CNCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H15ClN2O4/c1-18-11(16)10(7-14-13)15-12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,15,17)/t10-/m1/s1
InChIKeyGVMJBHVOTDPEHT-SNVBAGLBSA-N
XLogP1.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-3-(1-chloropropan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67268964
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
CID 10887775
CID 10887775

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate (CID 89131387) is methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](CNCl)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GVMJBHVOTDPEHT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-18-11(16)10(7-14-13)15-12(17)19-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,15,17)/t10-/m1/s1.
What are the key properties of methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 286.72 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 89131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).