cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid

C13H23NO5 — CID 7073973

IUPACcis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19/h8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19)/t8-,9+,10-/m0/s1
InChIKeyYWSFEKQJLZGRIO-AEJSXWLSSA-N
MW273.33 g/mol
LogP0.13
Rot. Bonds5

About cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 7073973) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID7073973
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namecis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CO)[C@@H](O)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19/h8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19)/t8-,9+,10-/m0/s1
InChIKeyYWSFEKQJLZGRIO-AEJSXWLSSA-N
XLogP0.13
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic 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

3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 107472105
3-[(2-amino-4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 55147492
3-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044575
3-(3-methylpentan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 106330490
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
3-(2,2-dimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103463198
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
cis-(1S,3R)-3-(2,3,3-trimethylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120690503
3-[[(2R)-1-hydroxybutan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881655

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 7073973) is cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)(CO)[C@@H](O)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YWSFEKQJLZGRIO-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,7-15)10(16)11(17)14-9-5-3-4-8(6-9)12(18)19/h8-10,15-16H,3-7H2,1-2H3,(H,14,17)(H,18,19)/t8-,9+,10-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7073973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).