(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H25N3O3 — CID 61408334

IUPAC(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1N)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-7-5-4-6-8(9)14/h8-10H,4-7,14H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9?,10-/m1/s1
InChIKeyWAECXAJLNKJKLT-UDNWOFFPSA-N
MW271.36 g/mol
LogP1.05
Rot. Bonds3

About (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61408334) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61408334
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCC1N)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-7-5-4-6-8(9)14/h8-10H,4-7,14H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9?,10-/m1/s1
InChIKeyWAECXAJLNKJKLT-UDNWOFFPSA-N
XLogP1.05
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic 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

(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
CID 103927341
(2S)-2-[(2-aminocyclohexyl)carbamoylamino]pentanoic acid
CID 107566363
6-[(2-aminocyclohexyl)carbamoylamino]-2-methylheptanoic acid
CID 65289906
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
1-(2-aminocyclopentyl)-3-tert-butylurea
CID 63251704
5-amino-2-[(2-aminocyclohexyl)carbamoylamino]-5-oxopentanoic acid
CID 61408424
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 113353183
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61408334) is (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)NC1CCCCC1N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is WAECXAJLNKJKLT-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-7-5-4-6-8(9)14/h8-10H,4-7,14H2,1-3H3,(H,17,18)(H2,15,16,19)/t8?,9?,10-/m1/s1.
What are the key properties of (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61408334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).