3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid

C14H19ClN2O3 — CID 64896697

IUPAC3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)17(14(20)12(16)7-13(18)19)8-10-4-3-5-11(15)6-10/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,19)
InChIKeyAKAKTZPFVWRSIH-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.88
Rot. Bonds6

About 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 64896697) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
PubChem CID64896697
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)17(14(20)12(16)7-13(18)19)8-10-4-3-5-11(15)6-10/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,19)
InChIKeyAKAKTZPFVWRSIH-UHFFFAOYSA-N
XLogP1.88
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
CID 64896505
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 65227482
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanediamide
CID 54871050
2-(1-aminocyclobutyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 79854440
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
2-amino-N-[(3-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpentanamide
CID 60945851
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
2-(2-aminoethoxy)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 79473076
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 61163352

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid (CID 64896697) is 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid is CC(C)N(Cc1cccc(Cl)c1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is AKAKTZPFVWRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)17(14(20)12(16)7-13(18)19)8-10-4-3-5-11(15)6-10/h3-6,9,12H,7-8,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.88, 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-propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).