2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

C14H27N3O3S — CID 63316569

IUPAC2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-17(11-5-3-4-6-11)9-8-15-14(20)16-12(13(18)19)7-10-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyJIBVOPAGGCPXIU-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.37
Rot. Bonds9

About 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 63316569) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID63316569
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-17(11-5-3-4-6-11)9-8-15-14(20)16-12(13(18)19)7-10-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyJIBVOPAGGCPXIU-UHFFFAOYSA-N
XLogP1.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62978014
(2R)-2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107827644
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 63316795
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974
(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966266
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 63317153
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839935
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 63316569) is 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCCN(C)C1CCCC1)C(=O)O.
What is the InChIKey of 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JIBVOPAGGCPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-17(11-5-3-4-6-11)9-8-15-14(20)16-12(13(18)19)7-10-21-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 317.46 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63316569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).