methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate

C18H18ClNO3 — CID 162402185

IUPACmethyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-12(21)20-17(18(22)23-2)16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-11,16-17H,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyJRPUARYHQUVSLN-SJORKVTESA-N
MW331.80 g/mol
LogP3.15
Rot. Bonds5

About methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate

methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate (PubChem CID 162402185) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate
PubChem CID162402185
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namemethyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-12(21)20-17(18(22)23-2)16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-11,16-17H,1-2H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyJRPUARYHQUVSLN-SJORKVTESA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4801850
cis-5-(4-chlorobenzyl)-N-benzyl-6-oxomorpholine-3-carboxamide
CID 16046181
N-Phenylacetyl-p-chlorophenylalanine, DL-
CID 41410
N-Phenylacetyl-p-chlorophenylalanine sodium, DL-
CID 23676093
N-Boc-4-chloro-D-phenylalanine
CID 7018791
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2190921
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 2428350
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate
CID 4876593
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 5738090
(RR/SS)-methyl 2-(4-chlorophenyl)-2-(piperidin-2-yl)acetate
CID 11630375
methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 26705237

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate (CID 162402185) is methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate is COC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate?
The InChIKey is JRPUARYHQUVSLN-SJORKVTESA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(21)20-17(18(22)23-2)16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-11,16-17H,1-2H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate?
methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate has a molecular weight of 331.80 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate is sourced from PubChem (CID 162402185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).