benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate

C22H27N3O3S — CID 45483031

IUPACbenzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-17(29)23-15-9-8-14-20(21(26)24-19-12-6-3-7-13-19)25-22(27)28-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,29)(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyAIHPHWKEGLUENQ-FQEVSTJZSA-N
MW413.54 g/mol
LogP4.03
Rot. Bonds10

About benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 45483031) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID45483031
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-17(29)23-15-9-8-14-20(21(26)24-19-12-6-3-7-13-19)25-22(27)28-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,29)(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyAIHPHWKEGLUENQ-FQEVSTJZSA-N
XLogP4.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate (CID 45483031) is benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate is CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is AIHPHWKEGLUENQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17(29)23-15-9-8-14-20(21(26)24-19-12-6-3-7-13-19)25-22(27)28-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-16H2,1H3,(H,23,29)(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 413.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-anilino-6-(ethanethioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 45483031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).