3-amino-5-phenylpent-4-ynoic acid

C11H11NO2 — CID 22602696

IUPAC3-amino-5-phenylpent-4-ynoic acid
SMILESNC(C#Cc1ccccc1)CC(=O)O
InChIInChI=1S/C11H11NO2/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,8,12H2,(H,13,14)
InChIKeyOMVPBWWGFZELEV-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.84
Rot. Bonds2

About 3-amino-5-phenylpent-4-ynoic acid

3-amino-5-phenylpent-4-ynoic acid (PubChem CID 22602696) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-amino-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name3-amino-5-phenylpent-4-ynoic acid
PubChem CID22602696
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-amino-5-phenylpent-4-ynoic acid
SMILESNC(C#Cc1ccccc1)CC(=O)O
InChIInChI=1S/C11H11NO2/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,8,12H2,(H,13,14)
InChIKeyOMVPBWWGFZELEV-UHFFFAOYSA-N
XLogP0.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
1-ethoxy-4-phenylbut-3-yn-2-amine
CID 130700477
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
silyl 5-phenyl-3-(2-phenylethynyl)pent-4-ynoate
CID 173217164
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
CID 24705189
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
N-(1,3-diphenylprop-2-ynyl)-3-methylbutanamide
CID 86086708
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenylpent-4-ynoic acid?
The IUPAC name of 3-amino-5-phenylpent-4-ynoic acid (CID 22602696) is 3-amino-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 3-amino-5-phenylpent-4-ynoic acid?
The canonical SMILES for 3-amino-5-phenylpent-4-ynoic acid is NC(C#Cc1ccccc1)CC(=O)O.
What is the InChIKey of 3-amino-5-phenylpent-4-ynoic acid?
The InChIKey is OMVPBWWGFZELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,8,12H2,(H,13,14).
What are the key properties of 3-amino-5-phenylpent-4-ynoic acid?
3-amino-5-phenylpent-4-ynoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 22602696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).