(2S)-2-aminopentanedioic acid;toluene

C12H17NO4 — CID 67117620

IUPAC(2S)-2-aminopentanedioic acid;toluene
SMILESCc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8.C5H9NO4/c1-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyOJLVHBTVVBFMHZ-HVDRVSQOSA-N
MW239.27 g/mol
LogP1.26
Rot. Bonds4

About (2S)-2-aminopentanedioic acid;toluene

(2S)-2-aminopentanedioic acid;toluene (PubChem CID 67117620) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;toluene.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;toluene
PubChem CID67117620
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S)-2-aminopentanedioic acid;toluene
SMILESCc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H8.C5H9NO4/c1-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyOJLVHBTVVBFMHZ-HVDRVSQOSA-N
XLogP1.26
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(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
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;toluene?
The IUPAC name of (2S)-2-aminopentanedioic acid;toluene (CID 67117620) is (2S)-2-aminopentanedioic acid;toluene.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;toluene?
The canonical SMILES for (2S)-2-aminopentanedioic acid;toluene is Cc1ccccc1.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;toluene?
The InChIKey is OJLVHBTVVBFMHZ-HVDRVSQOSA-N. The full InChI is InChI=1S/C7H8.C5H9NO4/c1-7-5-3-2-4-6-7;6-3(5(9)10)1-2-4(7)8/h2-6H,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;toluene?
(2S)-2-aminopentanedioic acid;toluene has a molecular weight of 239.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;toluene is sourced from PubChem (CID 67117620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).