(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

C14H16N2O5 — CID 104861187

IUPAC(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC#CCNC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-3-6-15-14(21)16-10(13(19)20)7-9-4-5-11(17)12(18)8-9/h4-5,8,10,17-18H,6-7H2,1H3,(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyNWUPVNAQCVJKJB-JTQLQIEISA-N
MW292.29 g/mol
LogP0.42
Rot. Bonds5

About (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 104861187) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID104861187
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC#CCNC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-2-3-6-15-14(21)16-10(13(19)20)7-9-4-5-11(17)12(18)8-9/h4-5,8,10,17-18H,6-7H2,1H3,(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyNWUPVNAQCVJKJB-JTQLQIEISA-N
XLogP0.42
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (CID 104861187) is (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is CC#CCNC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is NWUPVNAQCVJKJB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-3-6-15-14(21)16-10(13(19)20)7-9-4-5-11(17)12(18)8-9/h4-5,8,10,17-18H,6-7H2,1H3,(H,19,20)(H2,15,16,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-ynylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 104861187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).