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

C7H10N2O4 — CID 20563131

IUPAC3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid
SMILESC=CC(=O)NCC(C(N)=O)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-2-5(10)9-3-4(6(8)11)7(12)13/h2,4H,1,3H2,(H2,8,11)(H,9,10)(H,12,13)
InChIKeyWKMQQZRBSYBRPC-UHFFFAOYSA-N
MW186.17 g/mol
LogP-1.53
Rot. Bonds5

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

3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid (PubChem CID 20563131) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid
PubChem CID20563131
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid
SMILESC=CC(=O)NCC(C(N)=O)C(=O)O
InChIInChI=1S/C7H10N2O4/c1-2-5(10)9-3-4(6(8)11)7(12)13/h2,4H,1,3H2,(H2,8,11)(H,9,10)(H,12,13)
InChIKeyWKMQQZRBSYBRPC-UHFFFAOYSA-N
XLogP-1.53
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
N-acryloyl-beta-alanine
CID 324231
3-Amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid
CID 20563132
2-[(2-Methylprop-2-enoylamino)methyl]propanedioic acid
CID 21335619
2-Methyl-3-oxo-3-(prop-2-enylamino)propanoic acid
CID 22450830
3-Oxo-3-(prop-2-enylamino)propanoic acid
CID 62230233
2-Methyl-3-(prop-2-enoylamino)propanoic acid
CID 62675524
2-(Prop-2-enylcarbamoyl)prop-2-enoic acid
CID 87431258
3-[[(Z)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 141065530
3-[3-(Prop-2-enoylamino)propylamino]propanoic acid
CID 150604505
3-[[(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoyl]amino]propanoic acid
CID 172410706

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid?
The IUPAC name of 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid (CID 20563131) is 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid.
What is the SMILES notation for 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid?
The canonical SMILES for 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid is C=CC(=O)NCC(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid?
The InChIKey is WKMQQZRBSYBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-2-5(10)9-3-4(6(8)11)7(12)13/h2,4H,1,3H2,(H2,8,11)(H,9,10)(H,12,13).
What are the key properties of 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid?
3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid has a molecular weight of 186.17 g/mol, XLogP of -1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-oxo-2-[(prop-2-enoylamino)methyl]propanoic acid is sourced from PubChem (CID 20563131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).