(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid

C20H21N5O4 — CID 53318393

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccc[nH]2)C(=O)O)cc1
InChIInChI=1S/C20H21N5O4/c1-25(2)20(28)29-14-7-5-13(6-8-14)10-17(19(26)27)24-18-15(11-21-12-23-18)16-4-3-9-22-16/h3-9,11-12,17,22H,10H2,1-2H3,(H,26,27)(H,21,23,24)/t17-/m0/s1
InChIKeyJUSXMMIZLOQHAZ-KRWDZBQOSA-N
MW395.42 g/mol
LogP2.64
Rot. Bonds7

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 53318393) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID53318393
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccc[nH]2)C(=O)O)cc1
InChIInChI=1S/C20H21N5O4/c1-25(2)20(28)29-14-7-5-13(6-8-14)10-17(19(26)27)24-18-15(11-21-12-23-18)16-4-3-9-22-16/h3-9,11-12,17,22H,10H2,1-2H3,(H,26,27)(H,21,23,24)/t17-/m0/s1
InChIKeyJUSXMMIZLOQHAZ-KRWDZBQOSA-N
XLogP2.64
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid (CID 53318393) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is JUSXMMIZLOQHAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-25(2)20(28)29-14-7-5-13(6-8-14)10-17(19(26)27)24-18-15(11-21-12-23-18)16-4-3-9-22-16/h3-9,11-12,17,22H,10H2,1-2H3,(H,26,27)(H,21,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 395.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(1H-pyrrol-2-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 53318393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).