tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid

C19H23N3O2S — CID 68786976

IUPACtert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid
SMILESCc1csc([C@H](Cc2c[nH]c3ccccc23)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C19H23N3O2S/c1-12-11-25-17(21-12)16(22(18(23)24)19(2,3)4)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10-11,16,20H,9H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyROLKFGIFVQSEQE-INIZCTEOSA-N
MW357.48 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid

tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid (PubChem CID 68786976) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid
PubChem CID68786976
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Nametert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid
SMILESCc1csc([C@H](Cc2c[nH]c3ccccc23)N(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C19H23N3O2S/c1-12-11-25-17(21-12)16(22(18(23)24)19(2,3)4)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10-11,16,20H,9H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyROLKFGIFVQSEQE-INIZCTEOSA-N
XLogP5.00
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid with MolForge

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Related Compounds

(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
4-N-[2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine
CID 71221333
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 110696129
[(2S)-2-(1H-indol-3-yl)-3,3-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)butyl] carbamate
CID 68918965
tert-butyl-[(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 69453209
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid (CID 68786976) is tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid is Cc1csc([C@H](Cc2c[nH]c3ccccc23)N(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid?
The InChIKey is ROLKFGIFVQSEQE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-11-25-17(21-12)16(22(18(23)24)19(2,3)4)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10-11,16,20H,9H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid?
tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid has a molecular weight of 357.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 68786976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).