tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate

C20H27N3O4S — CID 155271932

IUPACtert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate
SMILESCOc1cccc(-c2ncc(NC(=O)[C@H](C)CCNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C20H27N3O4S/c1-13(9-10-21-19(25)27-20(2,3)4)17(24)23-16-12-22-18(28-16)14-7-6-8-15(11-14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyMGEYNIHHVJFISS-CYBMUJFWSA-N
MW405.52 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate

tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate (PubChem CID 155271932) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate
PubChem CID155271932
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate
SMILESCOc1cccc(-c2ncc(NC(=O)[C@H](C)CCNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C20H27N3O4S/c1-13(9-10-21-19(25)27-20(2,3)4)17(24)23-16-12-22-18(28-16)14-7-6-8-15(11-14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyMGEYNIHHVJFISS-CYBMUJFWSA-N
XLogP4.31
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-2-methyl-3-oxopropyl]carbamate
CID 155271868
(2R)-3-(cyanoamino)-N-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]-2-methylpropanamide
CID 155272117
4-amino-N-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]butanamide;hydrochloride
CID 155271945
tert-butyl N-[2-[[5-(3-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54010314
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
N-[1-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62651552
tert-butyl N-(2-pyridin-4-yl-1,3-thiazol-5-yl)carbamate
CID 130690764
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 68817763
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
CID 7412372
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
CID 102730605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate (CID 155271932) is tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate is COc1cccc(-c2ncc(NC(=O)[C@H](C)CCNC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate?
The InChIKey is MGEYNIHHVJFISS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-13(9-10-21-19(25)27-20(2,3)4)17(24)23-16-12-22-18(28-16)14-7-6-8-15(11-14)26-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,25)(H,23,24)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate?
tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-3-methyl-4-oxobutyl]carbamate is sourced from PubChem (CID 155271932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).