tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate

C23H31N5O4 — CID 67263068

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
SMILESC=CCNc1cc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C23H31N5O4/c1-7-12-24-19-14-20(26-15-25-19)27-18(21(29)32-23(2,3)4)13-16-8-10-17(11-9-16)31-22(30)28(5)6/h7-11,14-15,18H,1,12-13H2,2-6H3,(H2,24,25,26,27)/t18-/m0/s1
InChIKeyRMJHWVOZKZAQKX-SFHVURJKSA-N
MW441.53 g/mol
LogP3.50
Rot. Bonds9

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 67263068) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID67263068
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
SMILESC=CCNc1cc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)ncn1
InChIInChI=1S/C23H31N5O4/c1-7-12-24-19-14-20(26-15-25-19)27-18(21(29)32-23(2,3)4)13-16-8-10-17(11-9-16)31-22(30)28(5)6/h7-11,14-15,18H,1,12-13H2,2-6H3,(H2,24,25,26,27)/t18-/m0/s1
InChIKeyRMJHWVOZKZAQKX-SFHVURJKSA-N
XLogP3.50
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
CID 18337302
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 22896500
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 12043822
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate (CID 67263068) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate is C=CCNc1cc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)OC(C)(C)C)ncn1.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is RMJHWVOZKZAQKX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-7-12-24-19-14-20(26-15-25-19)27-18(21(29)32-23(2,3)4)13-16-8-10-17(11-9-16)31-22(30)28(5)6/h7-11,14-15,18H,1,12-13H2,2-6H3,(H2,24,25,26,27)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 441.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 67263068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).