5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid

C13H23NO3 — CID 7317755

IUPAC5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyNIRDHFACMWVWAA-VWYCJHECSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds5

About 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid

5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 7317755) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
PubChem CID7317755
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCC(=O)O
InChIInChI=1S/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyNIRDHFACMWVWAA-VWYCJHECSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251
N-(2,3-dimethylcyclohexyl)decanamide;ethane
CID 143436811
3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
CID 106706973
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
N-cyclopropyl-2-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 11934719
methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
CID 7299825
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
N-[3-(diethylamino)propyl]-N'-[(1R,2S,3S)-2,3-dimethylcyclohexyl]butanediamide
CID 11896621
N-(2,3-dimethylcyclohexyl)-2-(prop-2-enylamino)acetamide
CID 78908844

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid (CID 7317755) is 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is NIRDHFACMWVWAA-VWYCJHECSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m1/s1.
What are the key properties of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid?
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 7317755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).