2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid

C15H21N3O5 — CID 19753965

IUPAC2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(C)C(=O)N(C)N(C)C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-16(2)14(21)17(3)18(4)15(22)23-12(13(19)20)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,19,20)
InChIKeyYDTQWCHWMKXIEL-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.28
Rot. Bonds4

About 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid

2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid (PubChem CID 19753965) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
PubChem CID19753965
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
SMILESCN(C)C(=O)N(C)N(C)C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c1-16(2)14(21)17(3)18(4)15(22)23-12(13(19)20)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,19,20)
InChIKeyYDTQWCHWMKXIEL-UHFFFAOYSA-N
XLogP1.28
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
CID 22845543
benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
(2S)-2-[methyl-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638877
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890

Frequently Asked Questions

What is the IUPAC name of 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid (CID 19753965) is 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid is CN(C)C(=O)N(C)N(C)C(=O)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
The InChIKey is YDTQWCHWMKXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-16(2)14(21)17(3)18(4)15(22)23-12(13(19)20)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid?
2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 19753965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).