3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid

C15H18N2O4 — CID 106232013

IUPAC3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
SMILESC#CC(CC)NC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-11(4-2)16-15(21)17-13(14(19)20)9-10-5-7-12(18)8-6-10/h1,5-8,11,13,18H,4,9H2,2H3,(H,19,20)(H2,16,17,21)
InChIKeyKMZSJZNBUNSOKQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.10
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid (PubChem CID 106232013) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
PubChem CID106232013
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
SMILESC#CC(CC)NC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-11(4-2)16-15(21)17-13(14(19)20)9-10-5-7-12(18)8-6-10/h1,5-8,11,13,18H,4,9H2,2H3,(H,19,20)(H2,16,17,21)
InChIKeyKMZSJZNBUNSOKQ-UHFFFAOYSA-N
XLogP1.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-(4-hydroxyphenyl)-N-pent-1-yn-3-ylacetamide
CID 103579156
(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905933
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid (CID 106232013) is 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid is C#CC(CC)NC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
The InChIKey is KMZSJZNBUNSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-11(4-2)16-15(21)17-13(14(19)20)9-10-5-7-12(18)8-6-10/h1,5-8,11,13,18H,4,9H2,2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106232013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).