2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid

C14H19ClN2O4 — CID 119208863

IUPAC2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(14(19)20)17(2)13(18)6-7-16-11-8-10(15)4-5-12(11)21-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,19,20)
InChIKeyVFWIXMNHYTXPCO-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.08
Rot. Bonds7

About 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid

2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid (PubChem CID 119208863) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
PubChem CID119208863
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(14(19)20)17(2)13(18)6-7-16-11-8-10(15)4-5-12(11)21-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,19,20)
InChIKeyVFWIXMNHYTXPCO-UHFFFAOYSA-N
XLogP2.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(5-chloro-2-methoxyanilino)-N-propan-2-ylpropanamide
CID 109031714
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
CID 119225123
3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
3-(5-chloro-2-methoxyanilino)-N-[2-(methylamino)propyl]propanamide
CID 120827355
2-(5-chloro-2-methoxyanilino)-N,N-dimethylacetamide
CID 28578226
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
CID 56684594
3-(5-chloro-2-methoxyanilino)-N-methyl-N-piperidin-4-ylpropanamide;dihydrochloride
CID 119444531
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(5-chloro-2-methoxyanilino)propanoate
CID 56806924
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid (CID 119208863) is 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid is COc1ccc(Cl)cc1NCCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid?
The InChIKey is VFWIXMNHYTXPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(14(19)20)17(2)13(18)6-7-16-11-8-10(15)4-5-12(11)21-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid?
2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119208863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).