(2S)-2-aminobutanedioic acid;2-oxopropanoic acid

C7H11NO7 — CID 87851778

IUPAC(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C3H4O3/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,5,6)/t2-;/m0./s1
InChIKeyYJXKYSTZJAMDIK-DKWTVANSSA-N
MW221.16 g/mol
LogP-1.47
Rot. Bonds4

About (2S)-2-aminobutanedioic acid;2-oxopropanoic acid

(2S)-2-aminobutanedioic acid;2-oxopropanoic acid (PubChem CID 87851778) has the molecular formula C7H11NO7 and a molecular weight of 221.16 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;2-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
PubChem CID87851778
Molecular FormulaC7H11NO7
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C4H7NO4.C3H4O3/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,5,6)/t2-;/m0./s1
InChIKeyYJXKYSTZJAMDIK-DKWTVANSSA-N
XLogP-1.47
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl chloride;2-aminobutanedioic acid
CID 174930999
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
CID 131864134
CID 131864134
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;2-oxopropanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;2-oxopropanoic acid (CID 87851778) is (2S)-2-aminobutanedioic acid;2-oxopropanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;2-oxopropanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;2-oxopropanoic acid is CC(=O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;2-oxopropanoic acid?
The InChIKey is YJXKYSTZJAMDIK-DKWTVANSSA-N. The full InChI is InChI=1S/C4H7NO4.C3H4O3/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);1H3,(H,5,6)/t2-;/m0./s1.
What are the key properties of (2S)-2-aminobutanedioic acid;2-oxopropanoic acid?
(2S)-2-aminobutanedioic acid;2-oxopropanoic acid has a molecular weight of 221.16 g/mol, XLogP of -1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;2-oxopropanoic acid is sourced from PubChem (CID 87851778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).