(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid

C9H13NO3 — CID 19878154

IUPAC(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)CC1CC1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7(9(12)13)10-8(11)5-6-3-4-6/h2,6H,3-5H2,1H3,(H,10,11)(H,12,13)/b7-2+
InChIKeyRSZGVXZPUJOGPM-FARCUNLSSA-N
MW183.21 g/mol
LogP0.89
Rot. Bonds4

About (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid

(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid (PubChem CID 19878154) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid
PubChem CID19878154
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)CC1CC1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7(9(12)13)10-8(11)5-6-3-4-6/h2,6H,3-5H2,1H3,(H,10,11)(H,12,13)/b7-2+
InChIKeyRSZGVXZPUJOGPM-FARCUNLSSA-N
XLogP0.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid (CID 19878154) is (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid is C/C=C(/NC(=O)CC1CC1)C(=O)O.
What is the InChIKey of (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid?
The InChIKey is RSZGVXZPUJOGPM-FARCUNLSSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-7(9(12)13)10-8(11)5-6-3-4-6/h2,6H,3-5H2,1H3,(H,10,11)(H,12,13)/b7-2+.
What are the key properties of (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid?
(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid is sourced from PubChem (CID 19878154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).