(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

C14H17N3O4 — CID 7246411

IUPAC(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESN#Cc1ccccc1NC(=O)C[C@@H](NCCCO)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-9-10-4-1-2-5-11(10)17-13(19)8-12(14(20)21)16-6-3-7-18/h1-2,4-5,12,16,18H,3,6-8H2,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyGOBHRPIYQOJJFE-GFCCVEGCSA-N
MW291.31 g/mol
LogP0.31
Rot. Bonds8

About (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 7246411) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID7246411
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESN#Cc1ccccc1NC(=O)C[C@@H](NCCCO)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-9-10-4-1-2-5-11(10)17-13(19)8-12(14(20)21)16-6-3-7-18/h1-2,4-5,12,16,18H,3,6-8H2,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyGOBHRPIYQOJJFE-GFCCVEGCSA-N
XLogP0.31
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (CID 7246411) is (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is N#Cc1ccccc1NC(=O)C[C@@H](NCCCO)C(=O)O.
What is the InChIKey of (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is GOBHRPIYQOJJFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-9-10-4-1-2-5-11(10)17-13(19)8-12(14(20)21)16-6-3-7-18/h1-2,4-5,12,16,18H,3,6-8H2,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7246411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).