tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate

C23H30N4O4 — CID 18337302

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
SMILESC=CCc1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O4/c1-7-8-17-14-24-15-25-20(17)26-19(21(28)31-23(2,3)4)13-16-9-11-18(12-10-16)30-22(29)27(5)6/h7,9-12,14-15,19H,1,8,13H2,2-6H3,(H,24,25,26)/t19-/m0/s1
InChIKeyKAVNNJQYMJCXIV-IBGZPJMESA-N
MW426.52 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate (PubChem CID 18337302) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
PubChem CID18337302
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
SMILESC=CCc1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O4/c1-7-8-17-14-24-15-25-20(17)26-19(21(28)31-23(2,3)4)13-16-9-11-18(12-10-16)30-22(29)27(5)6/h7,9-12,14-15,19H,1,8,13H2,2-6H3,(H,24,25,26)/t19-/m0/s1
InChIKeyKAVNNJQYMJCXIV-IBGZPJMESA-N
XLogP3.63
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
CID 67263068
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 10179561
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 10225908
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 10300613
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-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate (CID 18337302) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate is C=CCc1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate?
The InChIKey is KAVNNJQYMJCXIV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O4/c1-7-8-17-14-24-15-25-20(17)26-19(21(28)31-23(2,3)4)13-16-9-11-18(12-10-16)30-22(29)27(5)6/h7,9-12,14-15,19H,1,8,13H2,2-6H3,(H,24,25,26)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate has a molecular weight of 426.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 18337302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).