3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid

C13H17ClN2O3 — CID 119912317

IUPAC3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(=O)Nc1cccc(Cl)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQMRVBAKIMUZFOH-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.07
Rot. Bonds6

About 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid

3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid (PubChem CID 119912317) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
PubChem CID119912317
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(=O)Nc1cccc(Cl)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQMRVBAKIMUZFOH-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
(2S)-N-(3-chlorophenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517313
N-(3-chlorophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanamide
CID 17436769
N-(3-chlorophenyl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110881185
(2R)-N-(3-acetylphenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]propanamide
CID 9197004
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912127
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
3-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911992
(2R)-N-(3-chlorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 26381467
3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911900
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid (CID 119912317) is 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid is CC(C(=O)Nc1cccc(Cl)c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The InChIKey is QMRVBAKIMUZFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 119912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).