3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid

C13H17ClN2O3 — CID 64896505

IUPAC3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-2-16(13(19)11(15)7-12(17)18)8-9-4-3-5-10(14)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,17,18)
InChIKeyHMOBKBWQDHEGIR-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.49
Rot. Bonds6

About 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid

3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid (PubChem CID 64896505) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
PubChem CID64896505
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-2-16(13(19)11(15)7-12(17)18)8-9-4-3-5-10(14)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,17,18)
InChIKeyHMOBKBWQDHEGIR-UHFFFAOYSA-N
XLogP1.49
TPSA83.63 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 ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanediamide
CID 54871050
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119289151
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 61163352
3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
CID 64896697
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
3-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119723003
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 119722974
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
5-amino-N-[(3-chlorophenyl)methyl]-N-ethylhexanamide
CID 82852385
N-[(3-chlorophenyl)methyl]-N-ethyl-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119722995
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 64684682

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid (CID 64896505) is 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid is CCN(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid?
The InChIKey is HMOBKBWQDHEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-16(13(19)11(15)7-12(17)18)8-9-4-3-5-10(14)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid?
3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).