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

C12H13N3O3S — CID 120534820

IUPAC4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C12H13N3O3S/c1-7(2-5-11(16)17)13-12(18)8-3-4-9-10(6-8)15-19-14-9/h3-4,6-7H,2,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyIDZCMZPKCFPDQS-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.40
Rot. Bonds5

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

4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid (PubChem CID 120534820) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid
PubChem CID120534820
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2
InChIInChI=1S/C12H13N3O3S/c1-7(2-5-11(16)17)13-12(18)8-3-4-9-10(6-8)15-19-14-9/h3-4,6-7H,2,5H2,1H3,(H,13,18)(H,16,17)
InChIKeyIDZCMZPKCFPDQS-UHFFFAOYSA-N
XLogP2.40
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-3-methylpentanoic acid
CID 120520812
3-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)-2-methylpropanoic acid
CID 120525695
4-[(4-chloro-3-methylbenzoyl)amino]pentanoic acid
CID 113397105
4-[(2-chloropyridine-4-carbonyl)amino]pentanoic acid
CID 103932808
4-[[4-(dimethylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534770
4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
CID 120534959
5-[(4-amino-3-methylbenzoyl)amino]hexanoic acid
CID 82846742
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
5-[(2-methylpyridine-4-carbonyl)amino]hexanoic acid
CID 106752753
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
CID 43360749
N-[(2S)-5-amino-5-oxopentan-2-yl]-3,4-dichlorobenzamide;sulfane
CID 157235630

Frequently Asked Questions

What is the IUPAC name of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid?
The IUPAC name of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid (CID 120534820) is 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid.
What is the SMILES notation for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid?
The canonical SMILES for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid is CC(CCC(=O)O)NC(=O)c1ccc2c(c1)N=S=N2.
What is the InChIKey of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid?
The InChIKey is IDZCMZPKCFPDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7(2-5-11(16)17)13-12(18)8-3-4-9-10(6-8)15-19-14-9/h3-4,6-7H,2,5H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid?
4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 120534820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).