(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid

C24H26N4O4 — CID 10160058

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H26N4O4/c1-28(2)24(31)32-20-12-9-18(10-13-20)14-21(23(29)30)27-22-19(15-25-16-26-22)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-13,15-16,21H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27)/t21-/m0/s1
InChIKeyAKODTLBBJPFIOV-NRFANRHFSA-N
MW434.50 g/mol
LogP3.43
Rot. Bonds9

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10160058) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10160058
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2CCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H26N4O4/c1-28(2)24(31)32-20-12-9-18(10-13-20)14-21(23(29)30)27-22-19(15-25-16-26-22)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-13,15-16,21H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27)/t21-/m0/s1
InChIKeyAKODTLBBJPFIOV-NRFANRHFSA-N
XLogP3.43
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 10179561
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 10300613
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 10225908
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
CID 18337302
(2S)-3-phenyl-2-[(5-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 10427887
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10277839
(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22896438
(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10120693
(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10205512
(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10281590

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid (CID 10160058) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2CCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is AKODTLBBJPFIOV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-28(2)24(31)32-20-12-9-18(10-13-20)14-21(23(29)30)27-22-19(15-25-16-26-22)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-13,15-16,21H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10160058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).