methyl (2S)-2-(chloroamino)-4-phenylbutanoate

C11H14ClNO2 — CID 121299211

IUPACmethyl (2S)-2-(chloroamino)-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)NCl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)10(13-12)8-7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyFXRUDPIETKWBLZ-JTQLQIEISA-N
MW227.69 g/mol
LogP1.90
Rot. Bonds5

About methyl (2S)-2-(chloroamino)-4-phenylbutanoate

methyl (2S)-2-(chloroamino)-4-phenylbutanoate (PubChem CID 121299211) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-4-phenylbutanoate
PubChem CID121299211
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl (2S)-2-(chloroamino)-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)NCl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)10(13-12)8-7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyFXRUDPIETKWBLZ-JTQLQIEISA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-(4-fluoroanilino)-4-phenylbutanoate
CID 62881970
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-4-phenylbutanoate (CID 121299211) is methyl (2S)-2-(chloroamino)-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-4-phenylbutanoate is COC(=O)[C@H](CCc1ccccc1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-4-phenylbutanoate?
The InChIKey is FXRUDPIETKWBLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-15-11(14)10(13-12)8-7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-4-phenylbutanoate?
methyl (2S)-2-(chloroamino)-4-phenylbutanoate has a molecular weight of 227.69 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(chloroamino)-4-phenylbutanoate is sourced from PubChem (CID 121299211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).