(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C20H22ClNO6 — CID 7045094

IUPAC(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-12-8-14(5-6-15(12)21)28-11-19(23)22-16(10-20(24)25)13-4-7-17(26-2)18(9-13)27-3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyNRKHLMBSRIIOLW-INIZCTEOSA-N
MW407.85 g/mol
LogP3.38
Rot. Bonds9

About (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 7045094) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID7045094
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-12-8-14(5-6-15(12)21)28-11-19(23)22-16(10-20(24)25)13-4-7-17(26-2)18(9-13)27-3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyNRKHLMBSRIIOLW-INIZCTEOSA-N
XLogP3.38
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid with MolForge

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Related Compounds

3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 45432859
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
2-(4-chloro-3-methylphenoxy)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55748250
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 40854125
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7794652
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)propyl]acetamide
CID 17328371
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 7045097
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46778602
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7719203

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 7045094) is (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc(Cl)c(C)c2)cc1OC.
What is the InChIKey of (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is NRKHLMBSRIIOLW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-12-8-14(5-6-15(12)21)28-11-19(23)22-16(10-20(24)25)13-4-7-17(26-2)18(9-13)27-3/h4-9,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 407.85 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 7045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).