(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid

C11H20N2O3S — CID 2014915

IUPAC(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyKBXYPOGRYCXOFB-VIFPVBQESA-N
MW260.36 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 2014915) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID2014915
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyKBXYPOGRYCXOFB-VIFPVBQESA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 2014915) is (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is KBXYPOGRYCXOFB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2014915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).