2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid

C12H15ClN2O4 — CID 81085087

IUPAC2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7-8(13)4-3-5-9(7)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyIWNFPIDFKLGMEV-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.87
Rot. Bonds5

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

2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81085087) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81085087
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7-8(13)4-3-5-9(7)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyIWNFPIDFKLGMEV-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
2-[(2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076673
2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084615
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
1-(3-chloro-2-methylphenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894261

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81085087) is 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1cccc(Cl)c1C)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is IWNFPIDFKLGMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7-8(13)4-3-5-9(7)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).