3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H19ClN2O4 — CID 107622510

IUPAC3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-10-5-6-11(15)12(7-10)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySKMZPEDGKVPJDX-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.92
Rot. Bonds6

About 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 107622510) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID107622510
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-10-5-6-11(15)12(7-10)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeySKMZPEDGKVPJDX-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
3-[ethyl-[(4-propylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62851938
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
3-[4-chloro-3-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 75451514
N-[4-(diethylcarbamoylamino)-2-methoxyphenyl]acetamide
CID 47222814
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 107622510) is 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccc(Cl)c(OC)c1.
What is the InChIKey of 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is SKMZPEDGKVPJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-17(8-9(2)13(18)19)14(20)16-10-5-6-11(15)12(7-10)21-3/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107622510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).