3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid

C15H18N2O3 — CID 104503034

IUPAC3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-3-8-16-10-14(18)17-13-6-4-12(5-7-13)11(2)9-15(19)20/h1,4-7,11,16H,8-10H2,2H3,(H,17,18)(H,19,20)
InChIKeyDDEGPYONRMIGDL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.43
Rot. Bonds7

About 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid

3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid (PubChem CID 104503034) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
PubChem CID104503034
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-3-8-16-10-14(18)17-13-6-4-12(5-7-13)11(2)9-15(19)20/h1,4-7,11,16H,8-10H2,2H3,(H,17,18)(H,19,20)
InChIKeyDDEGPYONRMIGDL-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.43
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'}

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Related Compounds

N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
N-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286722
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
CID 104503002
3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
CID 107938328
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid (CID 104503034) is 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid is C#CCNCC(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid?
The InChIKey is DDEGPYONRMIGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-8-16-10-14(18)17-13-6-4-12(5-7-13)11(2)9-15(19)20/h1,4-7,11,16H,8-10H2,2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid?
3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 104503034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).