2-[2-(prop-2-enoylamino)propanoylamino]acetic acid

C8H12N2O4 — CID 139812844

IUPAC2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
SMILESC=CC(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)10-5(2)8(14)9-4-7(12)13/h3,5H,1,4H2,2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyKWRZSVYVRGBFFS-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.12
Rot. Bonds5

About 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid

2-[2-(prop-2-enoylamino)propanoylamino]acetic acid (PubChem CID 139812844) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
PubChem CID139812844
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
SMILESC=CC(=O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)10-5(2)8(14)9-4-7(12)13/h3,5H,1,4H2,2H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyKWRZSVYVRGBFFS-UHFFFAOYSA-N
XLogP-1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
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2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
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2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid
CID 25058027
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid (CID 139812844) is 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid is C=CC(=O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid?
The InChIKey is KWRZSVYVRGBFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-6(11)10-5(2)8(14)9-4-7(12)13/h3,5H,1,4H2,2H3,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid?
2-[2-(prop-2-enoylamino)propanoylamino]acetic acid has a molecular weight of 200.19 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoylamino)propanoylamino]acetic acid is sourced from PubChem (CID 139812844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).