acetyl chloride;2-aminobutanedioic acid

C6H10ClNO5 — CID 174930999

IUPACacetyl chloride;2-aminobutanedioic acid
SMILESCC(=O)Cl.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C2H3ClO/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3
InChIKeyZDSATCRSXPHSED-UHFFFAOYSA-N
MW211.60 g/mol
LogP-0.36
Rot. Bonds3

About acetyl chloride;2-aminobutanedioic acid

acetyl chloride;2-aminobutanedioic acid (PubChem CID 174930999) has the molecular formula C6H10ClNO5 and a molecular weight of 211.60 g/mol. Its IUPAC name is acetyl chloride;2-aminobutanedioic acid.

Molecular Properties

Compound Nameacetyl chloride;2-aminobutanedioic acid
PubChem CID174930999
Molecular FormulaC6H10ClNO5
Molecular Weight211.60 g/mol
Exact Mass211.02
IUPAC Nameacetyl chloride;2-aminobutanedioic acid
SMILESCC(=O)Cl.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C2H3ClO/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3
InChIKeyZDSATCRSXPHSED-UHFFFAOYSA-N
XLogP-0.36
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetyl chloride;2-aminobutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173060561
CID 173060561
(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
CID 87851778
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
2-aminobutanedioic acid;molybdenum
CID 76550864
CID 131864134
CID 131864134
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
2-aminobutanedioic acid;carbamic acid
CID 87364941

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-aminobutanedioic acid?
The IUPAC name of acetyl chloride;2-aminobutanedioic acid (CID 174930999) is acetyl chloride;2-aminobutanedioic acid.
What is the SMILES notation for acetyl chloride;2-aminobutanedioic acid?
The canonical SMILES for acetyl chloride;2-aminobutanedioic acid is CC(=O)Cl.NC(CC(=O)O)C(=O)O.
What is the InChIKey of acetyl chloride;2-aminobutanedioic acid?
The InChIKey is ZDSATCRSXPHSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4.C2H3ClO/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2H,1,5H2,(H,6,7)(H,8,9);1H3.
What are the key properties of acetyl chloride;2-aminobutanedioic acid?
acetyl chloride;2-aminobutanedioic acid has a molecular weight of 211.60 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-aminobutanedioic acid is sourced from PubChem (CID 174930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).