3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid

C7H12N2O3 — CID 130470138

IUPAC3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(C)C(CN)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-3-6(10)9(2)5(4-8)7(11)12/h3,5H,1,4,8H2,2H3,(H,11,12)
InChIKeyCQTMGSDTHYIKIE-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.96
Rot. Bonds4

About 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid

3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid (PubChem CID 130470138) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid
PubChem CID130470138
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(C)C(CN)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-3-6(10)9(2)5(4-8)7(11)12/h3,5H,1,4,8H2,2H3,(H,11,12)
InChIKeyCQTMGSDTHYIKIE-UHFFFAOYSA-N
XLogP-0.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.96
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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Related Compounds

Antibiotic A 19009
CID 6439822
N-acryloyl-L-alanine
CID 10419296
n-Acryloylalanine
CID 240000
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
CID 54215539
(2R)-2-[[(2R)-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 91053745
1-Carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 22413876
(2R)-2-(prop-2-enamido)propanoic acid
CID 36690096
1-Prop-2-enoylpiperazine-2-carboxylic acid
CID 65636411
2-Amino-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 84033284
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
(2S)-2-aminopropanoic acid;2-(prop-2-enoylamino)acetic acid
CID 87464417

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid (CID 130470138) is 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid is C=CC(=O)N(C)C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid?
The InChIKey is CQTMGSDTHYIKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-6(10)9(2)5(4-8)7(11)12/h3,5H,1,4,8H2,2H3,(H,11,12).
What are the key properties of 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid?
3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid has a molecular weight of 172.18 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[methyl(prop-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 130470138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).