2-(cyclohexylmethylsulfonylamino)pentanedioic acid

C12H21NO6S — CID 61453777

IUPAC2-(cyclohexylmethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO6S/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyGIWYDHGFHZZNTO-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.80
Rot. Bonds8

About 2-(cyclohexylmethylsulfonylamino)pentanedioic acid

2-(cyclohexylmethylsulfonylamino)pentanedioic acid (PubChem CID 61453777) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)pentanedioic acid
PubChem CID61453777
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name2-(cyclohexylmethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO6S/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyGIWYDHGFHZZNTO-UHFFFAOYSA-N
XLogP0.80
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474
(2S)-2-[(2-cycloheptylacetyl)amino]pentanedioic acid
CID 104928841
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 61454161
2-cyclohexyl-2-(cyclopropylmethylsulfonylamino)acetic acid
CID 64987369
2-(cyclopropylmethylsulfonylamino)-3-methoxypropanoic acid
CID 81078657
(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoic acid
CID 59765420
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
1-cyclohexyl-N-[(2R)-1-hydroxypropan-2-yl]methanesulfonamide
CID 64722343
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonylamino)pentanedioic acid?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)pentanedioic acid (CID 61453777) is 2-(cyclohexylmethylsulfonylamino)pentanedioic acid.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)pentanedioic acid?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)pentanedioic acid is O=C(O)CCC(NS(=O)(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)pentanedioic acid?
The InChIKey is GIWYDHGFHZZNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c14-11(15)7-6-10(12(16)17)13-20(18,19)8-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)pentanedioic acid?
2-(cyclohexylmethylsulfonylamino)pentanedioic acid has a molecular weight of 307.37 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 61453777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).