2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate

C17H27N3O3S — CID 7405685

IUPAC2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C17H27N3O3S/c1-10(2)9-23-17(22)19-14(11(3)4)15(21)20-16-18-12-7-5-6-8-13(12)24-16/h10-11,14H,5-9H2,1-4H3,(H,19,22)(H,18,20,21)/t14-/m0/s1
InChIKeyJKCRZWMXMIOGEC-AWEZNQCLSA-N
MW353.49 g/mol
LogP3.37
Rot. Bonds6

About 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate

2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate (PubChem CID 7405685) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate
PubChem CID7405685
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C17H27N3O3S/c1-10(2)9-23-17(22)19-14(11(3)4)15(21)20-16-18-12-7-5-6-8-13(12)24-16/h10-11,14H,5-9H2,1-4H3,(H,19,22)(H,18,20,21)/t14-/m0/s1
InChIKeyJKCRZWMXMIOGEC-AWEZNQCLSA-N
XLogP3.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
4-ethoxy-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 4532747
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 107025752
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
CID 24603971
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
CID 96542541
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate (CID 7405685) is 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate is CC(C)COC(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate?
The InChIKey is JKCRZWMXMIOGEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-10(2)9-23-17(22)19-14(11(3)4)15(21)20-16-18-12-7-5-6-8-13(12)24-16/h10-11,14H,5-9H2,1-4H3,(H,19,22)(H,18,20,21)/t14-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate?
2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate has a molecular weight of 353.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 7405685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).