2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid

C12H18N4O3S2 — CID 43353450

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H18N4O3S2/c1-20-5-4-9(11(18)19)14-10(17)6-21-12-15-13-7-16(12)8-2-3-8/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19)
InChIKeyRZDLITPXSURMNY-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.03
Rot. Bonds9

About 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353450) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353450
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C12H18N4O3S2/c1-20-5-4-9(11(18)19)14-10(17)6-21-12-15-13-7-16(12)8-2-3-8/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19)
InChIKeyRZDLITPXSURMNY-UHFFFAOYSA-N
XLogP1.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
N-cyclopropyl-2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8601346
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 9114468
N-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 9379484
2-[[2-[[4-(3-Methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 16284535
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789010
(2S)-2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 40649796

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43353450) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RZDLITPXSURMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-20-5-4-9(11(18)19)14-10(17)6-21-12-15-13-7-16(12)8-2-3-8/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 330.44 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).