tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate

C24H26N2O4 — CID 24747275

IUPACtert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-5-15-25-22(28)20(26-23(29)30-24(2,3)4)16-17-11-13-19(14-12-17)21(27)18-9-7-6-8-10-18/h1,6-14,20H,15-16H2,2-4H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyFCTVQYWCPOIRDN-FQEVSTJZSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate (PubChem CID 24747275) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
PubChem CID24747275
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-5-15-25-22(28)20(26-23(29)30-24(2,3)4)16-17-11-13-19(14-12-17)21(27)18-9-7-6-8-10-18/h1,6-14,20H,15-16H2,2-4H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyFCTVQYWCPOIRDN-FQEVSTJZSA-N
XLogP3.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate (CID 24747275) is tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate is C#CCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The InChIKey is FCTVQYWCPOIRDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-15-25-22(28)20(26-23(29)30-24(2,3)4)16-17-11-13-19(14-12-17)21(27)18-9-7-6-8-10-18/h1,6-14,20H,15-16H2,2-4H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate has a molecular weight of 406.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate is sourced from PubChem (CID 24747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).