tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate

C23H31N3O3S — CID 91885509

IUPACtert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMVQZDJDMEHCEJW-FQEVSTJZSA-N
MW429.59 g/mol
LogP3.96
Rot. Bonds10

About tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate (PubChem CID 91885509) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate
PubChem CID91885509
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Nametert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyMVQZDJDMEHCEJW-FQEVSTJZSA-N
XLogP3.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate (CID 91885509) is tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate?
The InChIKey is MVQZDJDMEHCEJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate has a molecular weight of 429.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 91885509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).