2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid

C11H15N3O4 — CID 81084615

IUPAC2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccccc1N)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-18-6-9(10(15)16)14-11(17)13-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZWSUIVXHHDVFQS-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.49
Rot. Bonds5

About 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid

2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81084615) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81084615
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccccc1N)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-18-6-9(10(15)16)14-11(17)13-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZWSUIVXHHDVFQS-UHFFFAOYSA-N
XLogP0.49
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076673
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;chloromethane
CID 90713192
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;4-chlorobenzene-1,2-diamine;chloromethane;(2S)-3-methoxy-2-(methylamino)propanoic acid
CID 159089155
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2S)-3-methoxy-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 99796982
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81084615) is 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1ccccc1N)C(=O)O.
What is the InChIKey of 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is ZWSUIVXHHDVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-6-9(10(15)16)14-11(17)13-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81084615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).