2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid

C9H15NO3 — CID 60831010

IUPAC2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-5-8(11)10(7(2)3)6-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyXLGGPORWFNHXMO-SNAWJCMRSA-N
MW185.22 g/mol
LogP0.88
Rot. Bonds4

About 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid

2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 60831010) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID60831010
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-5-8(11)10(7(2)3)6-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyXLGGPORWFNHXMO-SNAWJCMRSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-N-propan-2-ylbut-2-enamide
CID 78907143
2-[but-2-enoyl(methyl)amino]acetic acid
CID 74314380
N-(cyclopropylmethyl)-N-propan-2-ylbut-2-enamide
CID 112729409
ethene;2-[[(E)-4-[[(E)-2-ethenylbut-2-enyl]amino]-4-oxobut-2-enoyl]-propan-2-ylamino]acetic acid
CID 170570599
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
2-[(2-methoxyacetyl)-propan-2-ylamino]acetic acid
CID 61276953

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid (CID 60831010) is 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid is C/C=C/C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is XLGGPORWFNHXMO-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-8(11)10(7(2)3)6-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+.
What are the key properties of 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid?
2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 185.22 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).