2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid

C12H15ClN2O6 — CID 61181908

IUPAC2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(NC(=O)NC(CO)C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN2O6/c1-20-9-4-7(10(21-2)3-6(9)13)14-12(19)15-8(5-16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyAOHLFDPCQLRYLP-UHFFFAOYSA-N
MW318.71 g/mol
LogP0.92
Rot. Bonds6

About 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid

2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61181908) has the molecular formula C12H15ClN2O6 and a molecular weight of 318.71 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID61181908
Molecular FormulaC12H15ClN2O6
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(NC(=O)NC(CO)C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C12H15ClN2O6/c1-20-9-4-7(10(21-2)3-6(9)13)14-12(19)15-8(5-16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyAOHLFDPCQLRYLP-UHFFFAOYSA-N
XLogP0.92
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
1-(4,5-dichloro-2-methoxyphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99833156
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085869
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
1-(4-chloro-2,5-dimethoxyphenyl)-3-(methoxymethyl)urea
CID 110676079
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
N-(4-chloro-2,5-dimethoxyphenyl)-2-methylpentanamide
CID 2903868
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
2-bromo-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 107902838
(2S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107837958

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 61181908) is 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid is COc1cc(NC(=O)NC(CO)C(=O)O)c(OC)cc1Cl.
What is the InChIKey of 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is AOHLFDPCQLRYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O6/c1-20-9-4-7(10(21-2)3-6(9)13)14-12(19)15-8(5-16)11(17)18/h3-4,8,16H,5H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid?
2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 318.71 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61181908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).