(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid

C12H20N2O4S — CID 107774237

IUPAC(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-8(15)13-10(12(17)18)6-19-7-11(16)14-9-4-2-3-5-9/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYYTQBRNCVLOLPI-JTQLQIEISA-N
MW288.37 g/mol
LogP0.37
Rot. Bonds7

About (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107774237) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107774237
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-8(15)13-10(12(17)18)6-19-7-11(16)14-9-4-2-3-5-9/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYYTQBRNCVLOLPI-JTQLQIEISA-N
XLogP0.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774278
N-cyclohexyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105990
N-cycloheptyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66105597
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-5-(cyclohexylamino)-2-methyl-5-oxopentanoic acid
CID 2200165
2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
CID 139600524
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 107774237) is (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(=O)NC1CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YYTQBRNCVLOLPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-8(15)13-10(12(17)18)6-19-7-11(16)14-9-4-2-3-5-9/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).