methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate

C20H22ClNO5 — CID 11143666

IUPACmethyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(OC)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C20H22ClNO5/c1-26-17-9-8-13(10-15(17)21)11-18(23)22-16(12-19(24)27-2)20(25)14-6-4-3-5-7-14/h3-10,16,20,25H,11-12H2,1-2H3,(H,22,23)/t16-,20-/m0/s1
InChIKeyZBLQNJVKBKAKTN-JXFKEZNVSA-N
MW391.85 g/mol
LogP2.67
Rot. Bonds8

About methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate

methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate (PubChem CID 11143666) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate
PubChem CID11143666
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Namemethyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate
SMILESCOC(=O)C[C@H](NC(=O)Cc1ccc(OC)c(Cl)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C20H22ClNO5/c1-26-17-9-8-13(10-15(17)21)11-18(23)22-16(12-19(24)27-2)20(25)14-6-4-3-5-7-14/h3-10,16,20,25H,11-12H2,1-2H3,(H,22,23)/t16-,20-/m0/s1
InChIKeyZBLQNJVKBKAKTN-JXFKEZNVSA-N
XLogP2.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-3-(3-chloro-4-methoxyphenyl)propanamide
CID 56810885
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
2-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 4883247
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate (CID 11143666) is methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate is COC(=O)C[C@H](NC(=O)Cc1ccc(OC)c(Cl)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate?
The InChIKey is ZBLQNJVKBKAKTN-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-26-17-9-8-13(10-15(17)21)11-18(23)22-16(12-19(24)27-2)20(25)14-6-4-3-5-7-14/h3-10,16,20,25H,11-12H2,1-2H3,(H,22,23)/t16-,20-/m0/s1.
What are the key properties of methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate?
methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate has a molecular weight of 391.85 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 11143666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).