(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid

C16H30N2O4 — CID 70580594

IUPAC(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid
SMILESCC(C)[C@@H](N)[C@@](O)(NC(=O)CCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-11(2)14(17)16(22,15(20)21)18-13(19)10-6-9-12-7-4-3-5-8-12/h11-12,14,22H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t14-,16+/m1/s1
InChIKeyWNTXUWKOVYYLHG-ZBFHGGJFSA-N
MW314.43 g/mol
LogP1.61
Rot. Bonds8

About (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid

(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid (PubChem CID 70580594) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid
PubChem CID70580594
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid
SMILESCC(C)[C@@H](N)[C@@](O)(NC(=O)CCCC1CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-11(2)14(17)16(22,15(20)21)18-13(19)10-6-9-12-7-4-3-5-8-12/h11-12,14,22H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t14-,16+/m1/s1
InChIKeyWNTXUWKOVYYLHG-ZBFHGGJFSA-N
XLogP1.61
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4-cyclohexylbutanamide;hydrochloride
CID 119523315
(2S)-3-(4-cyclohexylbutanoylamino)-2-hydroxypropanoic acid
CID 107833229
3-(4-cyclohexylbutanoylamino)-2-hydroxypropanoic acid
CID 66166053
methyl 3-(4-cyclohexylbutanoylamino)-2-hydroxypropanoate
CID 103879246
N-(1-amino-4-methylpentan-2-yl)-4-cyclopentylbutanamide;hydrochloride
CID 119588873
2-(4-cyclohexylbutanoylamino)acetic acid
CID 15704415
4-cyclohexyl-N-(1-methoxypropan-2-yl)butanamide
CID 78785346
4-amino-N-(3-cyclohexylpropyl)pentanamide;hydrochloride
CID 120560365
3-(4-cyclohexylbutanoylamino)propanoic acid
CID 43241269
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
2-(4-cyclohexylbutanoylamino)hexanoic acid
CID 43387726

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid?
The IUPAC name of (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid (CID 70580594) is (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid?
The canonical SMILES for (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid is CC(C)[C@@H](N)[C@@](O)(NC(=O)CCCC1CCCCC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid?
The InChIKey is WNTXUWKOVYYLHG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-11(2)14(17)16(22,15(20)21)18-13(19)10-6-9-12-7-4-3-5-8-12/h11-12,14,22H,3-10,17H2,1-2H3,(H,18,19)(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid?
(2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid has a molecular weight of 314.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-(4-cyclohexylbutanoylamino)-2-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 70580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).