tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate

C18H22N4O3 — CID 110677846

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-14(12-13-8-5-4-6-9-13)15(23)22-16-19-10-7-11-20-16/h4-11,14H,12H2,1-3H3,(H,21,24)(H,19,20,22,23)/t14-/m0/s1
InChIKeyOAXHCFRTCKNHAC-AWEZNQCLSA-N
MW342.40 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate (PubChem CID 110677846) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
PubChem CID110677846
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-14(12-13-8-5-4-6-9-13)15(23)22-16-19-10-7-11-20-16/h4-11,14H,12H2,1-3H3,(H,21,24)(H,19,20,22,23)/t14-/m0/s1
InChIKeyOAXHCFRTCKNHAC-AWEZNQCLSA-N
XLogP2.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate (CID 110677846) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ncccn1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The InChIKey is OAXHCFRTCKNHAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-14(12-13-8-5-4-6-9-13)15(23)22-16-19-10-7-11-20-16/h4-11,14H,12H2,1-3H3,(H,21,24)(H,19,20,22,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate has a molecular weight of 342.40 g/mol, XLogP of 2.55, 5 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-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 110677846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).