tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate

C21H26N2O2S — CID 67471743

IUPACtert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H26N2O2S/c1-21(2,3)25-20(24)23-12-17(22)19-15-9-5-4-8-14(15)13-26-18-11-7-6-10-16(18)19/h4-11,17,19H,12-13,22H2,1-3H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyDHWUCRDPCWKQRD-DUSLRRAJSA-N
MW370.52 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate

tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate (PubChem CID 67471743) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
PubChem CID67471743
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C21H26N2O2S/c1-21(2,3)25-20(24)23-12-17(22)19-15-9-5-4-8-14(15)13-26-18-11-7-6-10-16(18)19/h4-11,17,19H,12-13,22H2,1-3H3,(H,23,24)/t17-,19?/m1/s1
InChIKeyDHWUCRDPCWKQRD-DUSLRRAJSA-N
XLogP4.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate with MolForge

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Related Compounds

dimethyl 3-butoxy-1-[(1S)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopyridine-2,5-dicarboxylate
CID 67471739
tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate
CID 129079808
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
CID 67446222
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylamino)propyl]carbamate
CID 107248356
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate
CID 160733744
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 1032697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate (CID 67471743) is tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](N)C1c2ccccc2CSc2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate?
The InChIKey is DHWUCRDPCWKQRD-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-21(2,3)25-20(24)23-12-17(22)19-15-9-5-4-8-14(15)13-26-18-11-7-6-10-16(18)19/h4-11,17,19H,12-13,22H2,1-3H3,(H,23,24)/t17-,19?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate?
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate has a molecular weight of 370.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate is sourced from PubChem (CID 67471743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).