2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid

C17H18N2O4 — CID 174383732

IUPAC2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(Nc1ccccc1)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c18-15(19-13-9-5-2-6-10-13)14(16(20)21)17(22)23-11-12-7-3-1-4-8-12/h1-10,14-15,19H,11,18H2,(H,20,21)
InChIKeyFRVAZNAOLMNDAB-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.83
Rot. Bonds7

About 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid

2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 174383732) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID174383732
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(Nc1ccccc1)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c18-15(19-13-9-5-2-6-10-13)14(16(20)21)17(22)23-11-12-7-3-1-4-8-12/h1-10,14-15,19H,11,18H2,(H,20,21)
InChIKeyFRVAZNAOLMNDAB-UHFFFAOYSA-N
XLogP1.83
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-2-hydroxyacetate
CID 123342440
2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174251268
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
2-[3-(1-amino-2-oxo-2-phenylmethoxyethyl)anilino]-2-phenylacetic acid
CID 174410898
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
2-amino-5-hydrazinyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 56991981
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2,3-diaminopropanoate
CID 19891176
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668

Frequently Asked Questions

What is the IUPAC name of 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid (CID 174383732) is 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid is NC(Nc1ccccc1)C(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is FRVAZNAOLMNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-15(19-13-9-5-2-6-10-13)14(16(20)21)17(22)23-11-12-7-3-1-4-8-12/h1-10,14-15,19H,11,18H2,(H,20,21).
What are the key properties of 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 174383732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).