3-methoxy-4-(phenylcarbamoylamino)butanoic acid

C12H16N2O4 — CID 103153417

IUPAC3-methoxy-4-(phenylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)Nc1ccccc1)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-10(7-11(15)16)8-13-12(17)14-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDETYGFLVFJXCTQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.30
Rot. Bonds6

About 3-methoxy-4-(phenylcarbamoylamino)butanoic acid

3-methoxy-4-(phenylcarbamoylamino)butanoic acid (PubChem CID 103153417) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methoxy-4-(phenylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(phenylcarbamoylamino)butanoic acid
PubChem CID103153417
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methoxy-4-(phenylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)Nc1ccccc1)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-10(7-11(15)16)8-13-12(17)14-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDETYGFLVFJXCTQ-UHFFFAOYSA-N
XLogP1.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159557
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159735
4-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methoxybutanoic acid
CID 103158622
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
1-(2-chloropropyl)-3-phenylurea
CID 70181020
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
1-(2-ethylbutyl)-3-phenylurea
CID 54410955
3-methoxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 103153230

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(phenylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(phenylcarbamoylamino)butanoic acid (CID 103153417) is 3-methoxy-4-(phenylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(phenylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(phenylcarbamoylamino)butanoic acid is COC(CNC(=O)Nc1ccccc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(phenylcarbamoylamino)butanoic acid?
The InChIKey is DETYGFLVFJXCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-10(7-11(15)16)8-13-12(17)14-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-(phenylcarbamoylamino)butanoic acid?
3-methoxy-4-(phenylcarbamoylamino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(phenylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103153417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).