2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid

C13H17ClN2O5 — CID 81085869

IUPAC2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc(C)c(Cl)cc1OC)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-7-4-9(11(21-3)5-8(7)14)15-13(19)16-10(6-20-2)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyRIJDKOOVRSVKLR-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid

2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81085869) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81085869
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc(C)c(Cl)cc1OC)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-7-4-9(11(21-3)5-8(7)14)15-13(19)16-10(6-20-2)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyRIJDKOOVRSVKLR-UHFFFAOYSA-N
XLogP1.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181908
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyethyl)urea
CID 47196271
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(1-phenylethyl)urea
CID 108988820
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
2-chloro-N-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]acetamide
CID 43146022
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-chloro-N-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]propanamide
CID 43328804
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463997

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81085869) is 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1cc(C)c(Cl)cc1OC)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is RIJDKOOVRSVKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-7-4-9(11(21-3)5-8(7)14)15-13(19)16-10(6-20-2)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 316.74 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81085869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).