2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid

C16H21N3O5 — CID 119352064

IUPAC2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H21N3O5/c1-11(20)17-7-8-18-14(21)5-6-15(22)19-13-4-2-3-12(9-13)10-16(23)24/h2-4,9H,5-8,10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyHCYIIUUGTKYQKD-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.28
Rot. Bonds9

About 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid

2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid (PubChem CID 119352064) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
PubChem CID119352064
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H21N3O5/c1-11(20)17-7-8-18-14(21)5-6-15(22)19-13-4-2-3-12(9-13)10-16(23)24/h2-4,9H,5-8,10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyHCYIIUUGTKYQKD-UHFFFAOYSA-N
XLogP0.28
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid 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

2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
CID 66690979
2-[3-[2-(2-acetamidoethylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398096
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
CID 65350517
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
3-acetamido-N-phenylpropanamide
CID 7946185
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
3-acetamido-N-(3-methylphenyl)propanamide
CID 47097671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid (CID 119352064) is 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid is CC(=O)NCCNC(=O)CCC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid?
The InChIKey is HCYIIUUGTKYQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11(20)17-7-8-18-14(21)5-6-15(22)19-13-4-2-3-12(9-13)10-16(23)24/h2-4,9H,5-8,10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid?
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).