2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C10H17N5O3S — CID 64581892

IUPAC2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nnc(N)n1C(C)C)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-5(2)15-9(11)13-14-10(15)19-4-7(8(17)18)12-6(3)16/h5,7H,4H2,1-3H3,(H2,11,13)(H,12,16)(H,17,18)
InChIKeyFYQVGYOMRDPQOG-UHFFFAOYSA-N
MW287.35 g/mol
LogP0.12
Rot. Bonds6

About 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 64581892) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID64581892
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nnc(N)n1C(C)C)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-5(2)15-9(11)13-14-10(15)19-4-7(8(17)18)12-6(3)16/h5,7H,4H2,1-3H3,(H2,11,13)(H,12,16)(H,17,18)
InChIKeyFYQVGYOMRDPQOG-UHFFFAOYSA-N
XLogP0.12
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 63095245
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 63090802
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 61468082
5-[2-(methylamino)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63095774
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 63090446
1-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990963
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63580138
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 64581892) is 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(=O)NC(CSc1nnc(N)n1C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is FYQVGYOMRDPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-5(2)15-9(11)13-14-10(15)19-4-7(8(17)18)12-6(3)16/h5,7H,4H2,1-3H3,(H2,11,13)(H,12,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 287.35 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 64581892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).