2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid

C14H16N2O3 — CID 170465448

IUPAC2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
SMILESCNCCC#Cc1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C14H16N2O3/c1-15-9-5-4-7-11-6-2-3-8-12(11)14(19)16-10-13(17)18/h2-3,6,8,15H,5,9-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyYDACAORBCKAZEO-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.46
Rot. Bonds5

About 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid

2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid (PubChem CID 170465448) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
PubChem CID170465448
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
SMILESCNCCC#Cc1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C14H16N2O3/c1-15-9-5-4-7-11-6-2-3-8-12(11)14(19)16-10-13(17)18/h2-3,6,8,15H,5,9-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyYDACAORBCKAZEO-UHFFFAOYSA-N
XLogP0.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]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-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
CID 170464293
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802
2-pent-1-ynylbenzoic acid
CID 10419975
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
CID 61300517
N-[2-[ethyl(methyl)amino]ethyl]-2-(4-hydroxybut-1-ynyl)benzamide
CID 62640326
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid (CID 170465448) is 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid is CNCCC#Cc1ccccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid?
The InChIKey is YDACAORBCKAZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-9-5-4-7-11-6-2-3-8-12(11)14(19)16-10-13(17)18/h2-3,6,8,15H,5,9-10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid?
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 170465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).