(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid

C13H18ClN3O3 — CID 7591007

IUPAC(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
SMILESNCCCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c14-9-3-1-4-10(7-9)17-12(18)8-11(13(19)20)16-6-2-5-15/h1,3-4,7,11,16H,2,5-6,8,15H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyUORHLEHGWPLQDU-NSHDSACASA-N
MW299.76 g/mol
LogP1.06
Rot. Bonds8

About (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid

(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid (PubChem CID 7591007) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
PubChem CID7591007
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
SMILESNCCCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c14-9-3-1-4-10(7-9)17-12(18)8-11(13(19)20)16-6-2-5-15/h1,3-4,7,11,16H,2,5-6,8,15H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyUORHLEHGWPLQDU-NSHDSACASA-N
XLogP1.06
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
CID 69230374
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(3-fluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18886225
2-(3-aminopropoxy)-N-(3-chlorophenyl)acetamide
CID 62343844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid (CID 7591007) is (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid is NCCCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid?
The InChIKey is UORHLEHGWPLQDU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-9-3-1-4-10(7-9)17-12(18)8-11(13(19)20)16-6-2-5-15/h1,3-4,7,11,16H,2,5-6,8,15H2,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid?
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7591007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).