(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

C11H18N2O3S — CID 104910598

IUPAC(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1CC=CC1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h2-3,8-9H,4-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1
InChIKeyLWNDZOHMGCJBHB-SECBINFHSA-N
MW258.34 g/mol
LogP1.21
Rot. Bonds6

About (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104910598) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID104910598
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1CC=CC1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h2-3,8-9H,4-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1
InChIKeyLWNDZOHMGCJBHB-SECBINFHSA-N
XLogP1.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 107829012
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
4-methylsulfanyl-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]butanoic acid
CID 114156284
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
2-[(2-methyloxolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82728872
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 104910598) is (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NC1CC=CC1)C(=O)O.
What is the InChIKey of (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is LWNDZOHMGCJBHB-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h2-3,8-9H,4-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1.
What are the key properties of (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 258.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopent-3-en-1-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).