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

C21H21N5O4 — CID 10179561

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C21H21N5O4/c1-26(2)21(29)30-16-7-5-14(6-8-16)10-18(20(27)28)25-19-17(12-23-13-24-19)15-4-3-9-22-11-15/h3-9,11-13,18H,10H2,1-2H3,(H,27,28)(H,23,24,25)/t18-/m0/s1
InChIKeyQINKEVJNMKMHCK-SFHVURJKSA-N
MW407.43 g/mol
LogP2.71
Rot. Bonds7

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid (PubChem CID 10179561) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
PubChem CID10179561
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C21H21N5O4/c1-26(2)21(29)30-16-7-5-14(6-8-16)10-18(20(27)28)25-19-17(12-23-13-24-19)15-4-3-9-22-11-15/h3-9,11-13,18H,10H2,1-2H3,(H,27,28)(H,23,24,25)/t18-/m0/s1
InChIKeyQINKEVJNMKMHCK-SFHVURJKSA-N
XLogP2.71
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.71
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-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid (CID 10179561) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid?
The InChIKey is QINKEVJNMKMHCK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-26(2)21(29)30-16-7-5-14(6-8-16)10-18(20(27)28)25-19-17(12-23-13-24-19)15-4-3-9-22-11-15/h3-9,11-13,18H,10H2,1-2H3,(H,27,28)(H,23,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid has a molecular weight of 407.43 g/mol, XLogP of 2.71, 7 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-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 10179561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).