(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid

C14H17N3O3 — CID 7592403

IUPAC(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-7-16-12(14(19)20)8-13(18)17-11-6-4-3-5-10(11)9-15/h3-6,12,16H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyLDXANBSDFVLZOF-LBPRGKRZSA-N
MW275.31 g/mol
LogP1.34
Rot. Bonds7

About (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid

(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid (PubChem CID 7592403) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
PubChem CID7592403
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-7-16-12(14(19)20)8-13(18)17-11-6-4-3-5-10(11)9-15/h3-6,12,16H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyLDXANBSDFVLZOF-LBPRGKRZSA-N
XLogP1.34
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
N'-(2-cyanophenyl)-N-propyloxamide
CID 7292742
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 2496920

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid?
The IUPAC name of (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid (CID 7592403) is (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid?
The canonical SMILES for (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid is CCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid?
The InChIKey is LDXANBSDFVLZOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-7-16-12(14(19)20)8-13(18)17-11-6-4-3-5-10(11)9-15/h3-6,12,16H,2,7-8H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid?
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid is sourced from PubChem (CID 7592403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).