2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate

C6H11N2O3- — CID 58797895

IUPAC2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate
SMILESCC(N)=C([O-])NC(C)C(=O)O
InChIInChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h4,8-9H,7H2,1-2H3,(H,10,11)/p-1
InChIKeyJTGXGRXFSKKFAK-UHFFFAOYSA-M
MW159.16 g/mol
LogP-1.44
Rot. Bonds3

About 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate

2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate (PubChem CID 58797895) has the molecular formula C6H11N2O3- and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate.

Molecular Properties

Compound Name2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate
PubChem CID58797895
Molecular FormulaC6H11N2O3-
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC Name2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate
SMILESCC(N)=C([O-])NC(C)C(=O)O
InChIInChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h4,8-9H,7H2,1-2H3,(H,10,11)/p-1
InChIKeyJTGXGRXFSKKFAK-UHFFFAOYSA-M
XLogP-1.44
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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sodium N-[(2R)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]ethanimidate
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[(1-Carboxyethyl)amino]oxidanyl
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(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
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CID 40571624
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
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2-(hydroxyamino)propanamide
CID 12611671
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 30111500
(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoic acid
CID 54118919
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate?
The IUPAC name of 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate (CID 58797895) is 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate.
What is the SMILES notation for 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate?
The canonical SMILES for 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate is CC(N)=C([O-])NC(C)C(=O)O.
What is the InChIKey of 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate?
The InChIKey is JTGXGRXFSKKFAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h4,8-9H,7H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate?
2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate has a molecular weight of 159.16 g/mol, XLogP of -1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate is sourced from PubChem (CID 58797895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).