(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C14H16N2O4 — CID 104905933

IUPAC(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESC#CCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-3-8-15-14(20)16-12(13(18)19)9-10-4-6-11(17)7-5-10/h1,4-7,12,17H,3,8-9H2,(H,18,19)(H2,15,16,20)/t12-/m1/s1
InChIKeyUNFPGHJTCYQUAO-GFCCVEGCSA-N
MW276.29 g/mol
LogP0.71
Rot. Bonds6

About (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 104905933) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID104905933
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESC#CCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-3-8-15-14(20)16-12(13(18)19)9-10-4-6-11(17)7-5-10/h1,4-7,12,17H,3,8-9H2,(H,18,19)(H2,15,16,20)/t12-/m1/s1
InChIKeyUNFPGHJTCYQUAO-GFCCVEGCSA-N
XLogP0.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.71
H-Bond Donors ≤ 54
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

(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 104905933) is (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is C#CCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is UNFPGHJTCYQUAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-8-15-14(20)16-12(13(18)19)9-10-4-6-11(17)7-5-10/h1,4-7,12,17H,3,8-9H2,(H,18,19)(H2,15,16,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 104905933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).