methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate

C14H24N2O4 — CID 102439204

IUPACmethyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(N)CCC=C[C@H]1CO)C(C)C
InChIInChI=1S/C14H24N2O4/c1-9(2)11(12(18)20-3)16-13(19)14(15)7-5-4-6-10(14)8-17/h4,6,9-11,17H,5,7-8,15H2,1-3H3,(H,16,19)/t10-,11+,14-/m0/s1
InChIKeyIFFMMPRSXLCGLB-WDMOLILDSA-N
MW284.36 g/mol
LogP-0.04
Rot. Bonds5

About methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 102439204) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate
PubChem CID102439204
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(N)CCC=C[C@H]1CO)C(C)C
InChIInChI=1S/C14H24N2O4/c1-9(2)11(12(18)20-3)16-13(19)14(15)7-5-4-6-10(14)8-17/h4,6,9-11,17H,5,7-8,15H2,1-3H3,(H,16,19)/t10-,11+,14-/m0/s1
InChIKeyIFFMMPRSXLCGLB-WDMOLILDSA-N
XLogP-0.04
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate (CID 102439204) is methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@]1(N)CCC=C[C@H]1CO)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is IFFMMPRSXLCGLB-WDMOLILDSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-9(2)11(12(18)20-3)16-13(19)14(15)7-5-4-6-10(14)8-17/h4,6,9-11,17H,5,7-8,15H2,1-3H3,(H,16,19)/t10-,11+,14-/m0/s1.
What are the key properties of methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 284.36 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102439204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).