(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide

C12H23N3O4S — CID 103885017

IUPAC(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H23N3O4S/c1-8(2)11(13)12(17)14-6-10(16)15-4-5-20(18,19)7-9(15)3/h8-9,11H,4-7,13H2,1-3H3,(H,14,17)/t9?,11-/m0/s1
InChIKeyGVQMWMNPNGPPFI-UMJHXOGRSA-N
MW305.40 g/mol
LogP-1.27
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide (PubChem CID 103885017) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide
PubChem CID103885017
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H23N3O4S/c1-8(2)11(13)12(17)14-6-10(16)15-4-5-20(18,19)7-9(15)3/h8-9,11H,4-7,13H2,1-3H3,(H,14,17)/t9?,11-/m0/s1
InChIKeyGVQMWMNPNGPPFI-UMJHXOGRSA-N
XLogP-1.27
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 103797329
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583
(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
CID 103885015
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
CID 82964397
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 113266999
3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid
CID 102885317
3-chloro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883010
3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
CID 102883221
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-methyl-3-(methylamino)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 103811877
3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 82962457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide (CID 103885017) is (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CCS(=O)(=O)CC1C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide?
The InChIKey is GVQMWMNPNGPPFI-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-8(2)11(13)12(17)14-6-10(16)15-4-5-20(18,19)7-9(15)3/h8-9,11H,4-7,13H2,1-3H3,(H,14,17)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide has a molecular weight of 305.40 g/mol, XLogP of -1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 103885017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).