methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate

C12H22N2O3S — CID 4253884

IUPACmethyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC1CCCC1
InChIInChI=1S/C12H22N2O3S/c1-17-11(15)10(7-8-18-2)14-12(16)13-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyYSWMMHZFLSBXTE-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.52
Rot. Bonds6

About methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate

methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 4253884) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
PubChem CID4253884
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC1CCCC1
InChIInChI=1S/C12H22N2O3S/c1-17-11(15)10(7-8-18-2)14-12(16)13-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyYSWMMHZFLSBXTE-UHFFFAOYSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580148
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
CID 103089357
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
1-cyclopentyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115640204
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910598
2-(cyclohexylcarbamoylamino)-4-methoxybutanoic acid
CID 62478798

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate (CID 4253884) is methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)NC1CCCC1.
What is the InChIKey of methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is YSWMMHZFLSBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-17-11(15)10(7-8-18-2)14-12(16)13-9-5-3-4-6-9/h9-10H,3-8H2,1-2H3,(H2,13,14,16).
What are the key properties of methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate?
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 274.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 4253884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).