(2S)-2-aminopropanoic acid;2-oxobutanedioic acid

C7H11NO7 — CID 20745573

IUPAC(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
SMILESC[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.C3H7NO2/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h1H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyXMGQEGVRDRLUCR-WNQIDUERSA-N
MW221.16 g/mol
LogP-1.47
Rot. Bonds4

About (2S)-2-aminopropanoic acid;2-oxobutanedioic acid

(2S)-2-aminopropanoic acid;2-oxobutanedioic acid (PubChem CID 20745573) has the molecular formula C7H11NO7 and a molecular weight of 221.16 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;2-oxobutanedioic acid.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
PubChem CID20745573
Molecular FormulaC7H11NO7
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
SMILESC[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O
InChIInChI=1S/C4H4O5.C3H7NO2/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h1H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyXMGQEGVRDRLUCR-WNQIDUERSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 86589108
CID 86589108
CID 158744301
CID 158744301
azane;2-oxobutanedioic acid
CID 173216121
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
(2S)-2-aminopropanoic acid;polane
CID 173022618
4-amino-3-oxopentanoic acid
CID 134247354
acetaldehyde;2-oxobutanedioic acid
CID 87445207
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;2-oxobutanedioic acid?
The IUPAC name of (2S)-2-aminopropanoic acid;2-oxobutanedioic acid (CID 20745573) is (2S)-2-aminopropanoic acid;2-oxobutanedioic acid.
What is the SMILES notation for (2S)-2-aminopropanoic acid;2-oxobutanedioic acid?
The canonical SMILES for (2S)-2-aminopropanoic acid;2-oxobutanedioic acid is C[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;2-oxobutanedioic acid?
The InChIKey is XMGQEGVRDRLUCR-WNQIDUERSA-N. The full InChI is InChI=1S/C4H4O5.C3H7NO2/c5-2(4(8)9)1-3(6)7;1-2(4)3(5)6/h1H2,(H,6,7)(H,8,9);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;2-oxobutanedioic acid?
(2S)-2-aminopropanoic acid;2-oxobutanedioic 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-aminopropanoic acid;2-oxobutanedioic acid is sourced from PubChem (CID 20745573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).