(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

C11H15N3O4S — CID 61152275

IUPAC(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4S/c1-19-6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyGPIKTTVHHZUSPM-QMMMGPOBSA-N
MW285.32 g/mol
LogP-0.43
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 61152275) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID61152275
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4S/c1-19-6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyGPIKTTVHHZUSPM-QMMMGPOBSA-N
XLogP-0.43
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43170393
4-Methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353420
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
4-Methylsulfonyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43358794
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43360866
3,3-Dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43467500
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43469357
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43630438
(2S)-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 61132202
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61137869
(2S)-3,3-dimethyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 61144788
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]thiolane-3-carboxylic acid
CID 61689516

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 61152275) is (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is GPIKTTVHHZUSPM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-19-6-3-8(10(16)17)13-9(15)7-14-5-2-4-12-11(14)18/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 285.32 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 61152275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).