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

C12H16N2O4 — CID 22386449

IUPAC2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(2)12(17)18-9-5-3-8(4-6-9)7-10(13)11(15)16/h3-6,10H,7,13H2,1-2H3,(H,15,16)
InChIKeyPUBPGRXRMXMPNF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.70
Rot. Bonds4

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

2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 22386449) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID22386449
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(2)12(17)18-9-5-3-8(4-6-9)7-10(13)11(15)16/h3-6,10H,7,13H2,1-2H3,(H,15,16)
InChIKeyPUBPGRXRMXMPNF-UHFFFAOYSA-N
XLogP0.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
[4-[(2S)-2-amino-3-[di(propan-2-yl)amino]propyl]phenyl] N,N-dimethylcarbamate
CID 59904547
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 22386449) is 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is PUBPGRXRMXMPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)12(17)18-9-5-3-8(4-6-9)7-10(13)11(15)16/h3-6,10H,7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 22386449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).