(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

C14H21N3O4 — CID 7591170

IUPAC(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-15-7-2-8-16-12(14(20)21)9-13(19)17-10-3-5-11(18)6-4-10/h3-6,12,15-16,18H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeySGDUZYTVYQLRKG-LBPRGKRZSA-N
MW295.34 g/mol
LogP0.37
Rot. Bonds9

About (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7591170) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
PubChem CID7591170
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-15-7-2-8-16-12(14(20)21)9-13(19)17-10-3-5-11(18)6-4-10/h3-6,12,15-16,18H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeySGDUZYTVYQLRKG-LBPRGKRZSA-N
XLogP0.37
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (CID 7591170) is (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is CNCCCN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is SGDUZYTVYQLRKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-7-2-8-16-12(14(20)21)9-13(19)17-10-3-5-11(18)6-4-10/h3-6,12,15-16,18H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).