2-(oxomethylamino)butanedioic acid

C5H6NO5+ — CID 147473019

IUPAC2-(oxomethylamino)butanedioic acid
SMILESO=[C+]NC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H2-,6,7,8,9,10,11)/p+1
InChIKeyFCDMWQHKLBNDQU-UHFFFAOYSA-O
MW160.10 g/mol
LogP-1.43
Rot. Bonds5

About 2-(oxomethylamino)butanedioic acid

2-(oxomethylamino)butanedioic acid (PubChem CID 147473019) has the molecular formula C5H6NO5+ and a molecular weight of 160.10 g/mol. Its IUPAC name is 2-(oxomethylamino)butanedioic acid.

Molecular Properties

Compound Name2-(oxomethylamino)butanedioic acid
PubChem CID147473019
Molecular FormulaC5H6NO5+
Molecular Weight160.10 g/mol
Exact Mass160.02
IUPAC Name2-(oxomethylamino)butanedioic acid
SMILESO=[C+]NC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H2-,6,7,8,9,10,11)/p+1
InChIKeyFCDMWQHKLBNDQU-UHFFFAOYSA-O
XLogP-1.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439
2-(1-iodoethylamino)butanedioic acid
CID 155084761
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
ethene;2-(methylamino)butanedioic acid
CID 174781740
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-(dithiocarboxyamino)butanedioic acid
CID 3033625
(2S)-2-(trifluoromethylamino)butanedioic acid
CID 89310094
(2S)-2-[(2-phosphanylacetyl)amino]butanedioic acid
CID 57011297
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylamino)butanedioic acid?
The IUPAC name of 2-(oxomethylamino)butanedioic acid (CID 147473019) is 2-(oxomethylamino)butanedioic acid.
What is the SMILES notation for 2-(oxomethylamino)butanedioic acid?
The canonical SMILES for 2-(oxomethylamino)butanedioic acid is O=[C+]NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(oxomethylamino)butanedioic acid?
The InChIKey is FCDMWQHKLBNDQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H2-,6,7,8,9,10,11)/p+1.
What are the key properties of 2-(oxomethylamino)butanedioic acid?
2-(oxomethylamino)butanedioic acid has a molecular weight of 160.10 g/mol, XLogP of -1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylamino)butanedioic acid is sourced from PubChem (CID 147473019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).