(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid

C11H20N2O5S — CID 61201977

IUPAC(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-19(17,18)6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyLBHJAKKETYEOJG-VIFPVBQESA-N
MW292.36 g/mol
LogP-0.07
Rot. Bonds4

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

(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 61201977) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID61201977
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-19(17,18)6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKeyLBHJAKKETYEOJG-VIFPVBQESA-N
XLogP-0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid (CID 61201977) is (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is LBHJAKKETYEOJG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-8(2)7-9(10(14)15)12-11(16)13-3-5-19(17,18)6-4-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 61201977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).