(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H18N4O4S — CID 107602057

IUPAC(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(C)nc(NC(=O)N[C@H](CCSC)C(=O)O)n1
InChIInChI=1S/C12H18N4O4S/c1-7-6-9(20-2)15-11(13-7)16-12(19)14-8(10(17)18)4-5-21-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t8-/m1/s1
InChIKeyDINQLAKHDYBBTA-MRVPVSSYSA-N
MW314.37 g/mol
LogP1.12
Rot. Bonds7

About (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107602057) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107602057
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(C)nc(NC(=O)N[C@H](CCSC)C(=O)O)n1
InChIInChI=1S/C12H18N4O4S/c1-7-6-9(20-2)15-11(13-7)16-12(19)14-8(10(17)18)4-5-21-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t8-/m1/s1
InChIKeyDINQLAKHDYBBTA-MRVPVSSYSA-N
XLogP1.12
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829628
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid
CID 107629256
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 107605563
3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107600043
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108813299
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 107602057) is (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1cc(C)nc(NC(=O)N[C@H](CCSC)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DINQLAKHDYBBTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-7-6-9(20-2)15-11(13-7)16-12(19)14-8(10(17)18)4-5-21-3/h6,8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 314.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107602057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).