3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid

C12H15ClN2O5 — CID 106110647

IUPAC3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOc1cc(NC(=O)NCC(OC)C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-19-9-5-7(3-4-8(9)13)15-12(18)14-6-10(20-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYPIXXUGMFSYCRU-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.57
Rot. Bonds6

About 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid

3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid (PubChem CID 106110647) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
PubChem CID106110647
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOc1cc(NC(=O)NCC(OC)C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-19-9-5-7(3-4-8(9)13)15-12(18)14-6-10(20-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYPIXXUGMFSYCRU-UHFFFAOYSA-N
XLogP1.57
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107622421
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
CID 106109697
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110636
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
CID 107621880
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
1-(4-chloro-3-methoxyphenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 99841208

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid (CID 106110647) is 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid is COc1cc(NC(=O)NCC(OC)C(=O)O)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid?
The InChIKey is YPIXXUGMFSYCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-19-9-5-7(3-4-8(9)13)15-12(18)14-6-10(20-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid?
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid has a molecular weight of 302.71 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).