cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid

C14H26N2O3S — CID 106320461

IUPACcis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCSCCCCCCNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-20-9-5-3-2-4-8-15-14(19)16-12-7-6-11(10-12)13(17)18/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1
InChIKeyDEGVVFUKVDSHKD-NEPJUHHUSA-N
MW302.44 g/mol
LogP2.46
Rot. Bonds9

About cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid (PubChem CID 106320461) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
PubChem CID106320461
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Namecis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
SMILESCSCCCCCCNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-20-9-5-3-2-4-8-15-14(19)16-12-7-6-11(10-12)13(17)18/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1
InChIKeyDEGVVFUKVDSHKD-NEPJUHHUSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
3-(2-cyclopropylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032847
3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032046
cis-(1R,3S)-3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319606
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
cis-(1R,3S)-3-(2-ethoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319333
3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63044112
cis-(1R,3S)-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319589
cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320429

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid (CID 106320461) is cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid is CSCCCCCCNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is DEGVVFUKVDSHKD-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-20-9-5-3-2-4-8-15-14(19)16-12-7-6-11(10-12)13(17)18/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).