(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

C15H21N3O5 — CID 7591355

IUPAC(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C[C@H](NCCCO)C(=O)O)cc1
InChIInChI=1S/C15H21N3O5/c1-10(20)17-11-3-5-12(6-4-11)18-14(21)9-13(15(22)23)16-7-2-8-19/h3-6,13,16,19H,2,7-9H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyFAVRWELQSGFWNT-ZDUSSCGKSA-N
MW323.35 g/mol
LogP0.40
Rot. Bonds9

About (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid

(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (PubChem CID 7591355) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
PubChem CID7591355
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C[C@H](NCCCO)C(=O)O)cc1
InChIInChI=1S/C15H21N3O5/c1-10(20)17-11-3-5-12(6-4-11)18-14(21)9-13(15(22)23)16-7-2-8-19/h3-6,13,16,19H,2,7-9H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyFAVRWELQSGFWNT-ZDUSSCGKSA-N
XLogP0.40
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.40
H-Bond Donors ≤ 55
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-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid (CID 7591355) is (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is CC(=O)Nc1ccc(NC(=O)C[C@H](NCCCO)C(=O)O)cc1.
What is the InChIKey of (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is FAVRWELQSGFWNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-10(20)17-11-3-5-12(6-4-11)18-14(21)9-13(15(22)23)16-7-2-8-19/h3-6,13,16,19H,2,7-9H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid?
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7591355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).