(2S)-2-aminopentanedioic acid;ethyl acetate

C9H17NO6 — CID 159299141

IUPAC(2S)-2-aminopentanedioic acid;ethyl acetate
SMILESCCOC(C)=O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;1-3-6-4(2)5/h3H,1-2,6H2,(H,7,8)(H,9,10);3H2,1-2H3/t3-;/m0./s1
InChIKeyLBCJNKNMBSIFQV-DFWYDOINSA-N
MW235.24 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-aminopentanedioic acid;ethyl acetate

(2S)-2-aminopentanedioic acid;ethyl acetate (PubChem CID 159299141) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;ethyl acetate.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;ethyl acetate
PubChem CID159299141
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name(2S)-2-aminopentanedioic acid;ethyl acetate
SMILESCCOC(C)=O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;1-3-6-4(2)5/h3H,1-2,6H2,(H,7,8)(H,9,10);3H2,1-2H3/t3-;/m0./s1
InChIKeyLBCJNKNMBSIFQV-DFWYDOINSA-N
XLogP-0.17
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;butanedioic acid;butanoic acid
CID 158042899
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;ethyl acetate?
The IUPAC name of (2S)-2-aminopentanedioic acid;ethyl acetate (CID 159299141) is (2S)-2-aminopentanedioic acid;ethyl acetate.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;ethyl acetate?
The canonical SMILES for (2S)-2-aminopentanedioic acid;ethyl acetate is CCOC(C)=O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;ethyl acetate?
The InChIKey is LBCJNKNMBSIFQV-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.C4H8O2/c6-3(5(9)10)1-2-4(7)8;1-3-6-4(2)5/h3H,1-2,6H2,(H,7,8)(H,9,10);3H2,1-2H3/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;ethyl acetate?
(2S)-2-aminopentanedioic acid;ethyl acetate has a molecular weight of 235.24 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;ethyl acetate is sourced from PubChem (CID 159299141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).