3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid

C10H18N2O3 — CID 87363354

IUPAC3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC(CC(=O)O)CN(C)C
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15)
InChIKeySCTQJNFQSZGJHZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.06
Rot. Bonds7

About 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid

3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid (PubChem CID 87363354) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
PubChem CID87363354
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC(CC(=O)O)CN(C)C
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15)
InChIKeySCTQJNFQSZGJHZ-UHFFFAOYSA-N
XLogP-0.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid (CID 87363354) is 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid is C=CC(=O)NCC(CC(=O)O)CN(C)C.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid?
The InChIKey is SCTQJNFQSZGJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid?
3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 87363354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).