(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid

C13H19N3O4S — CID 107144153

IUPAC(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-5-6-8(12(18)19)15-10(17)9-7(2)14-13(20)16-11(9)21-3/h8H,4-6H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t8-/m0/s1
InChIKeyDREDZOMGUPPMJV-QMMMGPOBSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds7

About (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid

(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid (PubChem CID 107144153) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
PubChem CID107144153
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-5-6-8(12(18)19)15-10(17)9-7(2)14-13(20)16-11(9)21-3/h8H,4-6H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t8-/m0/s1
InChIKeyDREDZOMGUPPMJV-QMMMGPOBSA-N
XLogP1.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 104682064
5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 82845059
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43469842
2-hydroxy-2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 66172177
6-methyl-4-methylsulfanyl-2-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 103741517
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 43469733
(2S)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
CID 120614754
N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 103876794
2-[2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]ethoxy]acetic acid
CID 79457503
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324
(2R)-4-amino-2-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid (CID 107144153) is (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid?
The InChIKey is DREDZOMGUPPMJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-5-6-8(12(18)19)15-10(17)9-7(2)14-13(20)16-11(9)21-3/h8H,4-6H2,1-3H3,(H,15,17)(H,18,19)(H,14,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid?
(2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 107144153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).