3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid

C17H29NO4 — CID 124694142

IUPAC3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H]1CCC[C@H](CC(=O)N(CCC(=O)O)C2CCOCC2)C1
InChIInChI=1S/C17H29NO4/c1-13-3-2-4-14(11-13)12-16(19)18(8-5-17(20)21)15-6-9-22-10-7-15/h13-15H,2-12H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyLBJZNZKEHWTCTP-KGLIPLIRSA-N
MW311.42 g/mol
LogP2.69
Rot. Bonds6

About 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 124694142) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID124694142
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H]1CCC[C@H](CC(=O)N(CCC(=O)O)C2CCOCC2)C1
InChIInChI=1S/C17H29NO4/c1-13-3-2-4-14(11-13)12-16(19)18(8-5-17(20)21)15-6-9-22-10-7-15/h13-15H,2-12H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyLBJZNZKEHWTCTP-KGLIPLIRSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid with MolForge

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Related Compounds

3-[(2-cyclopentylacetyl)-(oxan-4-yl)amino]propanoic acid
CID 119212280
3-[[2-(3-methylcyclohexyl)oxyacetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212443
3-[(2-cyclohexylacetyl)-cyclopentylamino]propanoic acid
CID 82326104
N-(2-chloroethyl)-N,2-di(cyclobutyl)acetamide
CID 103166954
3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145481
1-[(3R)-3-methylcyclohexyl]propan-2-one
CID 130348727
3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212286
3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702884
N-(2-chloroethyl)-N-cyclobutyl-2-cyclopropylacetamide
CID 102872541
N,N-dimethyl-4-[(3-methylcyclohexyl)methylamino]butanamide
CID 103883917
3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 122146451
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid (CID 124694142) is 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid is C[C@@H]1CCC[C@H](CC(=O)N(CCC(=O)O)C2CCOCC2)C1.
What is the InChIKey of 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is LBJZNZKEHWTCTP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13-3-2-4-14(11-13)12-16(19)18(8-5-17(20)21)15-6-9-22-10-7-15/h13-15H,2-12H2,1H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 311.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1S,3R)-3-methylcyclohexyl]acetyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 124694142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).