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

C23H24N4O5 — CID 10113895

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1ccccc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C23H24N4O5/c1-27(2)23(30)32-16-10-8-15(9-11-16)12-19(22(28)29)26-21-18(13-24-14-25-21)17-6-4-5-7-20(17)31-3/h4-11,13-14,19H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
InChIKeyZOMDPFRLBCLEDW-IBGZPJMESA-N
MW436.47 g/mol
LogP3.32
Rot. Bonds8

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10113895) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10113895
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1ccccc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C23H24N4O5/c1-27(2)23(30)32-16-10-8-15(9-11-16)12-19(22(28)29)26-21-18(13-24-14-25-21)17-6-4-5-7-20(17)31-3/h4-11,13-14,19H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
InChIKeyZOMDPFRLBCLEDW-IBGZPJMESA-N
XLogP3.32
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (CID 10113895) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is COc1ccccc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is ZOMDPFRLBCLEDW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O5/c1-27(2)23(30)32-16-10-8-15(9-11-16)12-19(22(28)29)26-21-18(13-24-14-25-21)17-6-4-5-7-20(17)31-3/h4-11,13-14,19H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 436.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-methoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10113895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).