acetic acid;methyl 2,2-diaminoacetate

C5H12N2O4 — CID 175261115

IUPACacetic acid;methyl 2,2-diaminoacetate
SMILESCC(=O)O.COC(=O)C(N)N
InChIInChI=1S/C3H8N2O2.C2H4O2/c1-7-3(6)2(4)5;1-2(3)4/h2H,4-5H2,1H3;1H3,(H,3,4)
InChIKeyDVHFLYFMVPCLSB-UHFFFAOYSA-N
MW164.16 g/mol
LogP-1.51
Rot. Bonds1

About acetic acid;methyl 2,2-diaminoacetate

acetic acid;methyl 2,2-diaminoacetate (PubChem CID 175261115) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is acetic acid;methyl 2,2-diaminoacetate.

Molecular Properties

Compound Nameacetic acid;methyl 2,2-diaminoacetate
PubChem CID175261115
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Nameacetic acid;methyl 2,2-diaminoacetate
SMILESCC(=O)O.COC(=O)C(N)N
InChIInChI=1S/C3H8N2O2.C2H4O2/c1-7-3(6)2(4)5;1-2(3)4/h2H,4-5H2,1H3;1H3,(H,3,4)
InChIKeyDVHFLYFMVPCLSB-UHFFFAOYSA-N
XLogP-1.51
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2,2-diaminoacetic acid
CID 129094898
methyl (2S)-2-amino-3-oxobutanoate
CID 20728075
acetic acid;ethane-1,1-diamine
CID 157325550
methyl 2-aminopropanoate
CID 159707893
acetic acid;ruthenium
CID 175502908
acetic acid;1-aminoethanol
CID 87647185
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
CID 164988510
CID 164988510
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2,2-diaminoacetate?
The IUPAC name of acetic acid;methyl 2,2-diaminoacetate (CID 175261115) is acetic acid;methyl 2,2-diaminoacetate.
What is the SMILES notation for acetic acid;methyl 2,2-diaminoacetate?
The canonical SMILES for acetic acid;methyl 2,2-diaminoacetate is CC(=O)O.COC(=O)C(N)N.
What is the InChIKey of acetic acid;methyl 2,2-diaminoacetate?
The InChIKey is DVHFLYFMVPCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O2.C2H4O2/c1-7-3(6)2(4)5;1-2(3)4/h2H,4-5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2,2-diaminoacetate?
acetic acid;methyl 2,2-diaminoacetate has a molecular weight of 164.16 g/mol, XLogP of -1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2,2-diaminoacetate is sourced from PubChem (CID 175261115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).