methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate

C18H18ClNO3 — CID 40744068

IUPACmethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-23-18(22)16(11-13-5-3-2-4-6-13)20-17(21)12-14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPJZWHGYNRLNBOY-INIZCTEOSA-N
MW331.80 g/mol
LogP2.78
Rot. Bonds6

About methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 40744068) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID40744068
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namemethyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-23-18(22)16(11-13-5-3-2-4-6-13)20-17(21)12-14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPJZWHGYNRLNBOY-INIZCTEOSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 55397267
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate (CID 40744068) is methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is PJZWHGYNRLNBOY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-23-18(22)16(11-13-5-3-2-4-6-13)20-17(21)12-14-7-9-15(19)10-8-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 331.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 40744068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).