2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid

C6H11N3O4 — CID 175207726

IUPAC2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
SMILESCC(OC(=O)CN=C(N)N)C(=O)O
InChIInChI=1S/C6H11N3O4/c1-3(5(11)12)13-4(10)2-9-6(7)8/h3H,2H2,1H3,(H,11,12)(H4,7,8,9)
InChIKeyFEIDUKFQCPGWIW-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.72
Rot. Bonds4

About 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid

2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid (PubChem CID 175207726) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
PubChem CID175207726
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
SMILESCC(OC(=O)CN=C(N)N)C(=O)O
InChIInChI=1S/C6H11N3O4/c1-3(5(11)12)13-4(10)2-9-6(7)8/h3H,2H2,1H3,(H,11,12)(H4,7,8,9)
InChIKeyFEIDUKFQCPGWIW-UHFFFAOYSA-N
XLogP-1.72
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 2-(diaminomethylideneamino)acetate
CID 174312197
ethoxycarbonyl 2-(diaminomethylideneamino)acetate
CID 174637837
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
(2S)-2-acetyloxypropanoic acid
CID 6326324
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid (CID 175207726) is 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid is CC(OC(=O)CN=C(N)N)C(=O)O.
What is the InChIKey of 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid?
The InChIKey is FEIDUKFQCPGWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-3(5(11)12)13-4(10)2-9-6(7)8/h3H,2H2,1H3,(H,11,12)(H4,7,8,9).
What are the key properties of 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid?
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid has a molecular weight of 189.17 g/mol, XLogP of -1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid is sourced from PubChem (CID 175207726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).