2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid

C13H15N3O3S — CID 120520812

IUPAC2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc2c(c1)N=S=N2)C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9-10(6-8)16-20-15-9/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWXXOGIXTJLXNHE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.64
Rot. Bonds5

About 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid

2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid (PubChem CID 120520812) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid
PubChem CID120520812
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccc2c(c1)N=S=N2)C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9-10(6-8)16-20-15-9/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWXXOGIXTJLXNHE-UHFFFAOYSA-N
XLogP2.64
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155

Frequently Asked Questions

What is the IUPAC name of 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid (CID 120520812) is 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)c1ccc2c(c1)N=S=N2)C(=O)O.
What is the InChIKey of 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid?
The InChIKey is WXXOGIXTJLXNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9-10(6-8)16-20-15-9/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid?
2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 120520812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).