(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

C15H23N3O3 — CID 7590951

IUPAC(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)C[C@@H](NCCN)C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-10(2)11-3-5-12(6-4-11)18-14(19)9-13(15(20)21)17-8-7-16/h3-6,10,13,17H,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyVTOUYQXVIYTGRQ-CYBMUJFWSA-N
MW293.37 g/mol
LogP1.14
Rot. Bonds8

About (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (PubChem CID 7590951) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
PubChem CID7590951
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)C[C@@H](NCCN)C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-10(2)11-3-5-12(6-4-11)18-14(19)9-13(15(20)21)17-8-7-16/h3-6,10,13,17H,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyVTOUYQXVIYTGRQ-CYBMUJFWSA-N
XLogP1.14
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 139981107
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
CID 122038999

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The IUPAC name of (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (CID 7590951) is (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is CC(C)c1ccc(NC(=O)C[C@@H](NCCN)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The InChIKey is VTOUYQXVIYTGRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)11-3-5-12(6-4-11)18-14(19)9-13(15(20)21)17-8-7-16/h3-6,10,13,17H,7-9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 7590951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).