(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid

C12H22N2O5S — CID 102885060

IUPAC(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyIPVMMOGYPFJIIX-AXDSSHIGSA-N
MW306.38 g/mol
LogP0.31
Rot. Bonds4

About (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid (PubChem CID 102885060) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
PubChem CID102885060
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyIPVMMOGYPFJIIX-AXDSSHIGSA-N
XLogP0.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
N-[(3,5-dimethylpiperidin-1-yl)carbonyl]-L-methionine
CID 16405265
4-Methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
CID 18917807
2-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
CID 18917844
3-Methyl-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 18917863
(2S)-4-methyl-2-(thiomorpholine-4-carbonylamino)pentanoic acid
CID 53811444
(2S)-3-methyl-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 53960045
N-[(1,1-Dioxido-4-thiomorpholinyl)carbonyl]-L-valine
CID 54430752
2-(1,1-Dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid
CID 58143377
(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
CID 61201977
2-[[4-Methyl-1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)pentan-2-yl]amino]butanoic acid
CID 174426180
3-Cyclopropyl-3-methylsulfonyl-2-(morpholine-4-carbonylamino)propanoic acid
CID 174445392

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid (CID 102885060) is (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
The InChIKey is IPVMMOGYPFJIIX-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8(2)6-10(11(15)16)13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 102885060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).