2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C11H18N4O3S — CID 63920660

IUPAC2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCn1c(SCC(N)(C(=O)O)C2CC2)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-2-5-15-9(18)13-14-10(15)19-6-11(12,8(16)17)7-3-4-7/h7H,2-6,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyKBDIXWUYBGTVCY-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.27
Rot. Bonds7

About 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 63920660) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID63920660
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCn1c(SCC(N)(C(=O)O)C2CC2)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-2-5-15-9(18)13-14-10(15)19-6-11(12,8(16)17)7-3-4-7/h7H,2-6,12H2,1H3,(H,13,18)(H,16,17)
InChIKeyKBDIXWUYBGTVCY-UHFFFAOYSA-N
XLogP0.27
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-2-cyclopropyl-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919086
2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905798
2,2-dimethyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 79630616
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 63905604
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128909
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 63920660) is 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CCCn1c(SCC(N)(C(=O)O)C2CC2)n[nH]c1=O.
What is the InChIKey of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is KBDIXWUYBGTVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-2-5-15-9(18)13-14-10(15)19-6-11(12,8(16)17)7-3-4-7/h7H,2-6,12H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 63920660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).