2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

C9H15N3O4S — CID 43385362

IUPAC2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H15N3O4S/c10-6(8(14)15)3-17-4-7(13)12-9(16)11-5-1-2-5/h5-6H,1-4,10H2,(H,14,15)(H2,11,12,13,16)
InChIKeyHJLKRZJPAWUFRJ-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.88
Rot. Bonds6

About 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385362) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385362
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H15N3O4S/c10-6(8(14)15)3-17-4-7(13)12-9(16)11-5-1-2-5/h5-6H,1-4,10H2,(H,14,15)(H2,11,12,13,16)
InChIKeyHJLKRZJPAWUFRJ-UHFFFAOYSA-N
XLogP-0.88
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773263
2-(2-aminoethylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 43249562
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(2R)-2-amino-3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142278
2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
CID 110184817
N-(cyclohexylcarbamoyl)-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94813876
(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442698
2-(2-aminophenyl)sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 43249110
(2S)-2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194919
2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43241360

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385362) is 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is NC(CSCC(=O)NC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HJLKRZJPAWUFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c10-6(8(14)15)3-17-4-7(13)12-9(16)11-5-1-2-5/h5-6H,1-4,10H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).