1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium

C14H18NO4+ — CID 163432580

IUPAC1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)Cc1ccccc1CC(=O)NCCC(=O)O
InChIInChI=1S/C14H17NO4/c1-10(16)8-11-4-2-3-5-12(11)9-13(17)15-7-6-14(18)19/h2-5H,6-9H2,1H3,(H,15,17)(H,18,19)/p+1
InChIKeyARTUYYHFSCTFAT-UHFFFAOYSA-O
MW264.30 g/mol
LogP0.93
Rot. Bonds7

About 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium

1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium (PubChem CID 163432580) has the molecular formula C14H18NO4+ and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium.

Molecular Properties

Compound Name1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium
PubChem CID163432580
Molecular FormulaC14H18NO4+
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)Cc1ccccc1CC(=O)NCCC(=O)O
InChIInChI=1S/C14H17NO4/c1-10(16)8-11-4-2-3-5-12(11)9-13(17)15-7-6-14(18)19/h2-5H,6-9H2,1H3,(H,15,17)(H,18,19)/p+1
InChIKeyARTUYYHFSCTFAT-UHFFFAOYSA-O
XLogP0.93
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
CID 115729925
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
3-[[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 71070439
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
3-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-N,N-diethylpropanamide
CID 81311740
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium?
The IUPAC name of 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium (CID 163432580) is 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium.
What is the SMILES notation for 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium?
The canonical SMILES for 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium is [H]/[O+]=C(\C)Cc1ccccc1CC(=O)NCCC(=O)O.
What is the InChIKey of 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium?
The InChIKey is ARTUYYHFSCTFAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17NO4/c1-10(16)8-11-4-2-3-5-12(11)9-13(17)15-7-6-14(18)19/h2-5H,6-9H2,1H3,(H,15,17)(H,18,19)/p+1.
What are the key properties of 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium?
1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium has a molecular weight of 264.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium is sourced from PubChem (CID 163432580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).