(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C19H20N2O5 — CID 53321012

IUPAC(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyWKYAPDHPAALDDA-INIZCTEOSA-N
MW356.38 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 53321012) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID53321012
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyWKYAPDHPAALDDA-INIZCTEOSA-N
XLogP2.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 53321012) is (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is WKYAPDHPAALDDA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 53321012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).