(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid

C7H9NO2 — CID 103267119

IUPAC(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
SMILESC#CC(C)N/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(2)8-5-4-7(9)10/h1,4-6,8H,2H3,(H,9,10)/b5-4+
InChIKeyWGTZNGOODKATKP-SNAWJCMRSA-N
MW139.15 g/mol
LogP0.20
Rot. Bonds3

About (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid

(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid (PubChem CID 103267119) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
PubChem CID103267119
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
SMILESC#CC(C)N/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-6(2)8-5-4-7(9)10/h1,4-6,8H,2H3,(H,9,10)/b5-4+
InChIKeyWGTZNGOODKATKP-SNAWJCMRSA-N
XLogP0.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
CID 103240204
(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
CID 103257209
(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
(E)-3-[[(1S)-1-cyclohexylethyl]amino]prop-2-enoic acid
CID 103257529
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
CID 103246575
acetic acid;but-3-yn-2-ol
CID 71353885

Frequently Asked Questions

What is the IUPAC name of (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid (CID 103267119) is (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid is C#CC(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid?
The InChIKey is WGTZNGOODKATKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6(2)8-5-4-7(9)10/h1,4-6,8H,2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid?
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 103267119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).