3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

C10H18N2O3 — CID 60987130

IUPAC3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-6-11-10(15)8(2)12(3)7-5-9(13)14/h4,8H,1,5-7H2,2-3H3,(H,11,15)(H,13,14)
InChIKeyYQTFUOGOXYXGNC-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.08
Rot. Bonds7

About 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid

3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (PubChem CID 60987130) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
PubChem CID60987130
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-6-11-10(15)8(2)12(3)7-5-9(13)14/h4,8H,1,5-7H2,2-3H3,(H,11,15)(H,13,14)
InChIKeyYQTFUOGOXYXGNC-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid (CID 60987130) is 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is C=CCNC(=O)C(C)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is YQTFUOGOXYXGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-6-11-10(15)8(2)12(3)7-5-9(13)14/h4,8H,1,5-7H2,2-3H3,(H,11,15)(H,13,14).
What are the key properties of 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid?
3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 60987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).