(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid

C21H23N5O5 — CID 53326283

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCc1noc(C)c1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C21H23N5O5/c1-12-18(13(2)31-25-12)16-10-22-11-23-19(16)24-17(20(27)28)9-14-5-7-15(8-6-14)30-21(29)26(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,27,28)(H,22,23,24)/t17-/m0/s1
InChIKeyPSUBZHJGIYPUCZ-KRWDZBQOSA-N
MW425.45 g/mol
LogP2.92
Rot. Bonds7

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 53326283) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID53326283
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCc1noc(C)c1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
InChIInChI=1S/C21H23N5O5/c1-12-18(13(2)31-25-12)16-10-22-11-23-19(16)24-17(20(27)28)9-14-5-7-15(8-6-14)30-21(29)26(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,27,28)(H,22,23,24)/t17-/m0/s1
InChIKeyPSUBZHJGIYPUCZ-KRWDZBQOSA-N
XLogP2.92
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid (CID 53326283) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid is Cc1noc(C)c1-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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is PSUBZHJGIYPUCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-12-18(13(2)31-25-12)16-10-22-11-23-19(16)24-17(20(27)28)9-14-5-7-15(8-6-14)30-21(29)26(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,27,28)(H,22,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 425.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 53326283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).