(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid

C13H23NO10 — CID 158042899

IUPAC(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
SMILESCCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO4.C4H6O4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2-3H2,1H3,(H,5,6)/t3-;;/m0../s1
InChIKeyFIOIWOCNGQOOFJ-QTNFYWBSSA-N
MW353.32 g/mol
LogP0.07
Rot. Bonds9

About (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid

(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid (PubChem CID 158042899) has the molecular formula C13H23NO10 and a molecular weight of 353.32 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
PubChem CID158042899
Molecular FormulaC13H23NO10
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC Name(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
SMILESCCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H9NO4.C4H6O4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2-3H2,1H3,(H,5,6)/t3-;;/m0../s1
InChIKeyFIOIWOCNGQOOFJ-QTNFYWBSSA-N
XLogP0.07
TPSA212.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid?
The IUPAC name of (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid (CID 158042899) is (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid?
The canonical SMILES for (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid is CCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid?
The InChIKey is FIOIWOCNGQOOFJ-QTNFYWBSSA-N. The full InChI is InChI=1S/C5H9NO4.C4H6O4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8;1-2-3-4(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2-3H2,1H3,(H,5,6)/t3-;;/m0../s1.
What are the key properties of (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid?
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid has a molecular weight of 353.32 g/mol, XLogP of 0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid is sourced from PubChem (CID 158042899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).