(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid

C13H19N3O3 — CID 88749705

IUPAC(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1
InChIInChI=1S/C13H19N3O3/c1-16(2)10-5-3-9(4-6-10)15-12(7-13(18)19)11(14)8-17/h3-6,8,11-12,15H,7,14H2,1-2H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyXHRYWFHRAMUWOM-JHJMLUEUSA-N
MW265.31 g/mol
LogP0.53
Rot. Bonds7

About (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid

(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid (PubChem CID 88749705) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid
PubChem CID88749705
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1
InChIInChI=1S/C13H19N3O3/c1-16(2)10-5-3-9(4-6-10)15-12(7-13(18)19)11(14)8-17/h3-6,8,11-12,15H,7,14H2,1-2H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyXHRYWFHRAMUWOM-JHJMLUEUSA-N
XLogP0.53
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-(4-acetylanilino)-4-amino-5-oxopentanoic acid
CID 88610853
4-[[(3S)-3-amino-1-carboxy-4-oxobutan-2-yl]amino]benzoic acid
CID 88660996
3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
CID 82349136
2-[4-(dimethylamino)anilino]butanamide
CID 62900216
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57305645
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
2-[4-(dimethylamino)anilino]-N-pentan-2-ylpropanamide
CID 43617104
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid (CID 88749705) is (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid is CN(C)c1ccc(NC(CC(=O)O)[C@H](N)C=O)cc1.
What is the InChIKey of (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid?
The InChIKey is XHRYWFHRAMUWOM-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-16(2)10-5-3-9(4-6-10)15-12(7-13(18)19)11(14)8-17/h3-6,8,11-12,15H,7,14H2,1-2H3,(H,18,19)/t11-,12?/m1/s1.
What are the key properties of (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid?
(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 88749705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).