methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate

C19H20ClNO4 — CID 102387641

IUPACmethyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)c1ccc(OC)cc1
InChIInChI=1S/C19H20ClNO4/c1-24-16-10-8-15(9-11-16)21(18(22)13-20)17(19(23)25-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGIOHDFCJMLPYCP-KRWDZBQOSA-N
MW361.83 g/mol
LogP3.05
Rot. Bonds7

About methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate

methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate (PubChem CID 102387641) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
PubChem CID102387641
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namemethyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)c1ccc(OC)cc1
InChIInChI=1S/C19H20ClNO4/c1-24-16-10-8-15(9-11-16)21(18(22)13-20)17(19(23)25-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGIOHDFCJMLPYCP-KRWDZBQOSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
CID 101386396
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate
CID 91472944
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
methyl 2-benzyl-3-oxobutanoate
CID 10679785

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate (CID 102387641) is methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate?
The InChIKey is GIOHDFCJMLPYCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-24-16-10-8-15(9-11-16)21(18(22)13-20)17(19(23)25-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate?
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate has a molecular weight of 361.83 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate is sourced from PubChem (CID 102387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).