2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid

C15H19N3O2S — CID 122064970

IUPAC2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
SMILESCc1nc(N(C)CC(C)C(=O)O)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H19N3O2S/c1-8(15(19)20)7-18(3)13-12-10-5-4-6-11(10)21-14(12)17-9(2)16-13/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyUSCJXSJJLMEEON-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid

2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid (PubChem CID 122064970) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
PubChem CID122064970
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
SMILESCc1nc(N(C)CC(C)C(=O)O)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H19N3O2S/c1-8(15(19)20)7-18(3)13-12-10-5-4-6-11(10)21-14(12)17-9(2)16-13/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyUSCJXSJJLMEEON-UHFFFAOYSA-N
XLogP2.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[methyl-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 133274760
2-methyl-3-[methyl-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064954
3-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064785
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
N,N-dimethyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9339663
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167904230
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7888067
10-methyl-N-[(2R)-3-methylbutan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9111419
3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122059528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid (CID 122064970) is 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid is Cc1nc(N(C)CC(C)C(=O)O)c2c3c(sc2n1)CCC3.
What is the InChIKey of 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
The InChIKey is USCJXSJJLMEEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-8(15(19)20)7-18(3)13-12-10-5-4-6-11(10)21-14(12)17-9(2)16-13/h8H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid?
2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid is sourced from PubChem (CID 122064970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).