(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid

C17H26N2O4 — CID 41397718

IUPAC(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
SMILESCCCCCCN[C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(2)7-8-15(13)20/h7-8,10,14,18,20H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyFDGSHCPICFASGP-CQSZACIVSA-N
MW322.41 g/mol
LogP2.65
Rot. Bonds10

About (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid

(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid (PubChem CID 41397718) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
PubChem CID41397718
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
SMILESCCCCCCN[C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(2)7-8-15(13)20/h7-8,10,14,18,20H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyFDGSHCPICFASGP-CQSZACIVSA-N
XLogP2.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581186
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
2-(decylamino)butanedioic acid
CID 11162902
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid (CID 41397718) is (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid is CCCCCCN[C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O.
What is the InChIKey of (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid?
The InChIKey is FDGSHCPICFASGP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(2)7-8-15(13)20/h7-8,10,14,18,20H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid?
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41397718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).