2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C12H15ClN4O3S — CID 119912885

IUPAC2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1cccc2c1N=S=N2.Cl
InChIInChI=1S/C12H14N4O3S.ClH/c1-7(12(18)19)16(2)6-10(17)13-8-4-3-5-9-11(8)15-20-14-9;/h3-5,7H,6H2,1-2H3,(H,13,17)(H,18,19);1H
InChIKeyYFBMOVCDOSADOO-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.18
Rot. Bonds5

About 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912885) has the molecular formula C12H15ClN4O3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912885
Molecular FormulaC12H15ClN4O3S
Molecular Weight330.80 g/mol
Exact Mass330.06
IUPAC Name2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1cccc2c1N=S=N2.Cl
InChIInChI=1S/C12H14N4O3S.ClH/c1-7(12(18)19)16(2)6-10(17)13-8-4-3-5-9-11(8)15-20-14-9;/h3-5,7H,6H2,1-2H3,(H,13,17)(H,18,19);1H
InChIKeyYFBMOVCDOSADOO-UHFFFAOYSA-N
XLogP2.18
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-[3-aminopropyl(methyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 81493337
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 78962064
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[methyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106614179
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-[4-(1-aminoethyl)triazol-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 114419583
2-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913236
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912885) is 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1cccc2c1N=S=N2.Cl.
What is the InChIKey of 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is YFBMOVCDOSADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S.ClH/c1-7(12(18)19)16(2)6-10(17)13-8-4-3-5-9-11(8)15-20-14-9;/h3-5,7H,6H2,1-2H3,(H,13,17)(H,18,19);1H.
What are the key properties of 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 330.80 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).