2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

C12H21N3O4S — CID 60930347

IUPAC2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c13-9(11(17)18)5-6-20-7-10(16)15-12(19)14-8-3-1-2-4-8/h8-9H,1-7,13H2,(H,17,18)(H2,14,15,16,19)
InChIKeyQRYQSUZWGHLMBY-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.29
Rot. Bonds7

About 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60930347) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60930347
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NC(=O)NC1CCCC1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c13-9(11(17)18)5-6-20-7-10(16)15-12(19)14-8-3-1-2-4-8/h8-9H,1-7,13H2,(H,17,18)(H2,14,15,16,19)
InChIKeyQRYQSUZWGHLMBY-UHFFFAOYSA-N
XLogP0.29
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385362
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
2-(2-aminoethylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 43249562
(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442698
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
2-(3-aminobutylsulfanyl)-N-cycloheptylacetamide
CID 66232120
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 54933807
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
N-(cyclohexylcarbamoyl)-2-cyclohexylsulfanylacetamide
CID 8705522
2-[(3R)-3-aminopiperidin-1-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 102977459
N-(cyclohexylcarbamoyl)-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94813876

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 60930347) is 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)NC(=O)NC1CCCC1)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is QRYQSUZWGHLMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c13-9(11(17)18)5-6-20-7-10(16)15-12(19)14-8-3-1-2-4-8/h8-9H,1-7,13H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60930347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).