(2S)-2-aminopentanedioic acid;prop-2-enoic acid

C8H13NO6 — CID 159253026

IUPAC(2S)-2-aminopentanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O2/c6-3(5(9)10)1-2-4(7)8;1-2-3(4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2,(H,4,5)/t3-;/m0./s1
InChIKeyKVNTWINQGXVRQB-DFWYDOINSA-N
MW219.19 g/mol
LogP-0.48
Rot. Bonds5

About (2S)-2-aminopentanedioic acid;prop-2-enoic acid

(2S)-2-aminopentanedioic acid;prop-2-enoic acid (PubChem CID 159253026) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;prop-2-enoic acid
PubChem CID159253026
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(2S)-2-aminopentanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O2/c6-3(5(9)10)1-2-4(7)8;1-2-3(4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2,(H,4,5)/t3-;/m0./s1
InChIKeyKVNTWINQGXVRQB-DFWYDOINSA-N
XLogP-0.48
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;prop-2-enoic acid?
The IUPAC name of (2S)-2-aminopentanedioic acid;prop-2-enoic acid (CID 159253026) is (2S)-2-aminopentanedioic acid;prop-2-enoic acid.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;prop-2-enoic acid?
The canonical SMILES for (2S)-2-aminopentanedioic acid;prop-2-enoic acid is C=CC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;prop-2-enoic acid?
The InChIKey is KVNTWINQGXVRQB-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.C3H4O2/c6-3(5(9)10)1-2-4(7)8;1-2-3(4)5/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2,(H,4,5)/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;prop-2-enoic acid?
(2S)-2-aminopentanedioic acid;prop-2-enoic acid has a molecular weight of 219.19 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;prop-2-enoic acid is sourced from PubChem (CID 159253026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).