(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid

C18H29N3O3 — CID 7591589

IUPAC(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyVFYFKPSTJRRVHX-MRXNPFEDSA-N
MW335.45 g/mol
LogP2.19
Rot. Bonds11

About (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid

(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 7591589) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID7591589
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyVFYFKPSTJRRVHX-MRXNPFEDSA-N
XLogP2.19
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
CID 66491410
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
3-amino-N-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 50944164
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
3-amino-N-(2,4-dimethylphenyl)-3-phenylpropanamide
CID 24693280

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid (CID 7591589) is (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is VFYFKPSTJRRVHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid?
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 335.45 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7591589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).