methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate

C15H22N2O3S — CID 96542541

IUPACmethyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C15H22N2O3S/c1-10(14(19)20-2)9-13(18)17-15-16-11-7-5-3-4-6-8-12(11)21-15/h10H,3-9H2,1-2H3,(H,16,17,18)/t10-/m0/s1
InChIKeyMONGQKJRFIZZLD-JTQLQIEISA-N
MW310.42 g/mol
LogP2.94
Rot. Bonds4

About methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate

methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate (PubChem CID 96542541) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
PubChem CID96542541
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C15H22N2O3S/c1-10(14(19)20-2)9-13(18)17-15-16-11-7-5-3-4-6-8-12(11)21-15/h10H,3-9H2,1-2H3,(H,16,17,18)/t10-/m0/s1
InChIKeyMONGQKJRFIZZLD-JTQLQIEISA-N
XLogP2.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
CID 82117267
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-hydroxypentanamide
CID 79192385
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 107826932
methyl N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)carbamate
CID 115571632
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate (CID 96542541) is methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)Nc1nc2c(s1)CCCCCC2.
What is the InChIKey of methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate?
The InChIKey is MONGQKJRFIZZLD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(14(19)20-2)9-13(18)17-15-16-11-7-5-3-4-6-8-12(11)21-15/h10H,3-9H2,1-2H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate?
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate has a molecular weight of 310.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 96542541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).