cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid

C14H26N2O3S — CID 106320429

IUPACcis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCCC(CC)(CNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1)SC
InChIInChI=1S/C14H26N2O3S/c1-4-14(5-2,20-3)9-15-13(19)16-11-7-6-10(8-11)12(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,11+/m1/s1
InChIKeyYRTOBKJKWCDQGA-MNOVXSKESA-N
MW302.44 g/mol
LogP2.46
Rot. Bonds7

About cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 106320429) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID106320429
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Namecis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESCCC(CC)(CNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1)SC
InChIInChI=1S/C14H26N2O3S/c1-4-14(5-2,20-3)9-15-13(19)16-11-7-6-10(8-11)12(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,11+/m1/s1
InChIKeyYRTOBKJKWCDQGA-MNOVXSKESA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

3-(2,2-dimethylbutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103463220
cis-(1R,3S)-3-(2,2-dimethylpropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319362
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
3-(2,2,2-trifluoroethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032016
cis-(1R,3S)-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320217
3-(2,2-dimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103463198
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
3-(2-cyclopropylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032847
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
cis-(1R,3S)-3-(cyclopropylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106323981
cis-(1R,3S)-3-(3-methylbut-2-enylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320505
cis-(1R,3S)-3-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320008

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 106320429) is cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid is CCC(CC)(CNC(=O)N[C@H]1CC[C@@H](C(=O)O)C1)SC.
What is the InChIKey of cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is YRTOBKJKWCDQGA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-14(5-2,20-3)9-15-13(19)16-11-7-6-10(8-11)12(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).