3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid

C10H13N3O4S — CID 136705741

IUPAC3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCSCc1nc(C(=O)NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-18-5-7-12-6(4-8(14)13-7)10(17)11-3-2-9(15)16/h4H,2-3,5H2,1H3,(H,11,17)(H,15,16)(H,12,13,14)
InChIKeyPYCMBZRMJKHBPF-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.16
Rot. Bonds6

About 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid

3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 136705741) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid
PubChem CID136705741
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCSCc1nc(C(=O)NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-18-5-7-12-6(4-8(14)13-7)10(17)11-3-2-9(15)16/h4H,2-3,5H2,1H3,(H,11,17)(H,15,16)(H,12,13,14)
InChIKeyPYCMBZRMJKHBPF-UHFFFAOYSA-N
XLogP-0.16
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid (CID 136705741) is 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid is CSCc1nc(C(=O)NCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid?
The InChIKey is PYCMBZRMJKHBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-18-5-7-12-6(4-8(14)13-7)10(17)11-3-2-9(15)16/h4H,2-3,5H2,1H3,(H,11,17)(H,15,16)(H,12,13,14).
What are the key properties of 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid?
3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 136705741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).