benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate

C21H23N3O3S — CID 23644679

IUPACbenzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1
InChIKeySPRIJBKIYWTZNZ-KRWDZBQOSA-N
MW397.50 g/mol
LogP3.90
Rot. Bonds9

About benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate (PubChem CID 23644679) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate
PubChem CID23644679
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namebenzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1
InChIKeySPRIJBKIYWTZNZ-KRWDZBQOSA-N
XLogP3.90
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate (CID 23644679) is benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate?
The InChIKey is SPRIJBKIYWTZNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate has a molecular weight of 397.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 23644679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).