(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid

C15H24N4O3 — CID 7591289

IUPAC(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(NC(=O)C[C@@H](NCCCN)C(=O)O)cc1
InChIInChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1
InChIKeyFMIFWTAJQUOATK-CYBMUJFWSA-N
MW308.38 g/mol
LogP0.47
Rot. Bonds9

About (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid

(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid (PubChem CID 7591289) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
PubChem CID7591289
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(NC(=O)C[C@@H](NCCCN)C(=O)O)cc1
InChIInChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1
InChIKeyFMIFWTAJQUOATK-CYBMUJFWSA-N
XLogP0.47
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(4-bromoanilino)-2-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid
CID 30642673
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(4-bromoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7422377
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid (CID 7591289) is (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid is CN(C)c1ccc(NC(=O)C[C@@H](NCCCN)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid?
The InChIKey is FMIFWTAJQUOATK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid?
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid has a molecular weight of 308.38 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 7591289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).