methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C18H18ClNO4 — CID 91371005

IUPACmethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyYWVXHDOQHLDCIY-MRXNPFEDSA-N
MW347.80 g/mol
LogP3.35
Rot. Bonds6

About methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 91371005) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID91371005
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyYWVXHDOQHLDCIY-MRXNPFEDSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-Benzyloxycarbonylamino-1-chloro-4-phenyl-2-butanone
CID 99625
Benzyloxycarbonyl-L-phenylalanine
CID 70878
Z-L-p-Fluoro-Phe-chloromethylketone
CID 7020265
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Cbz-L-Phenylalaninal
CID 7021150
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 91371005) is methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YWVXHDOQHLDCIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 347.80 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91371005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).