(2S)-butane-1,2,4-tricarboxylate

C7H7O6-3 — CID 7000096

IUPAC(2S)-butane-1,2,4-tricarboxylate
SMILESO=C([O-])CC[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t4-/m0/s1
InChIKeyLOGBRYZYTBQBTB-BYPYZUCNSA-K
MW187.13 g/mol
LogP-3.98
Rot. Bonds6

About (2S)-butane-1,2,4-tricarboxylate

(2S)-butane-1,2,4-tricarboxylate (PubChem CID 7000096) has the molecular formula C7H7O6-3 and a molecular weight of 187.13 g/mol. Its IUPAC name is (2S)-butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name(2S)-butane-1,2,4-tricarboxylate
PubChem CID7000096
Molecular FormulaC7H7O6-3
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name(2S)-butane-1,2,4-tricarboxylate
SMILESO=C([O-])CC[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t4-/m0/s1
InChIKeyLOGBRYZYTBQBTB-BYPYZUCNSA-K
XLogP-3.98
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-butane-1,2,4-tricarboxylate
CID 6992751
tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
CID 141455470
gallium propane-1,2,3-tricarboxylate
CID 175397549
(3S)-3-hydroxyhexanedioate
CID 20848934
calcium 2-[(E)-hex-4-enyl]butanedioate
CID 102118568
dipotassium;2-ethylbutanedioate
CID 172823194
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
(2R)-2-hydroxypentanedioate
CID 5460200
2-prop-2-enylbutanedioate
CID 18008387
disodium;(2S)-2-hydroxypentanedioate
CID 56845267
2-bromopentanedioate
CID 18539512
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
CID 14009399

Frequently Asked Questions

What is the IUPAC name of (2S)-butane-1,2,4-tricarboxylate?
The IUPAC name of (2S)-butane-1,2,4-tricarboxylate (CID 7000096) is (2S)-butane-1,2,4-tricarboxylate.
What is the SMILES notation for (2S)-butane-1,2,4-tricarboxylate?
The canonical SMILES for (2S)-butane-1,2,4-tricarboxylate is O=C([O-])CC[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-butane-1,2,4-tricarboxylate?
The InChIKey is LOGBRYZYTBQBTB-BYPYZUCNSA-K. The full InChI is InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t4-/m0/s1.
What are the key properties of (2S)-butane-1,2,4-tricarboxylate?
(2S)-butane-1,2,4-tricarboxylate has a molecular weight of 187.13 g/mol, XLogP of -3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-butane-1,2,4-tricarboxylate is sourced from PubChem (CID 7000096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).