(2S,4S)-2-azaniumyl-4-methylpentanedioate

C6H10NO4- — CID 6971090

IUPAC(2S,4S)-2-azaniumyl-4-methylpentanedioate
SMILESC[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-IMJSIDKUSA-M
MW160.15 g/mol
LogP-3.88
Rot. Bonds4

About (2S,4S)-2-azaniumyl-4-methylpentanedioate

(2S,4S)-2-azaniumyl-4-methylpentanedioate (PubChem CID 6971090) has the molecular formula C6H10NO4- and a molecular weight of 160.15 g/mol. Its IUPAC name is (2S,4S)-2-azaniumyl-4-methylpentanedioate.

Molecular Properties

Compound Name(2S,4S)-2-azaniumyl-4-methylpentanedioate
PubChem CID6971090
Molecular FormulaC6H10NO4-
Molecular Weight160.15 g/mol
Exact Mass160.06
IUPAC Name(2S,4S)-2-azaniumyl-4-methylpentanedioate
SMILESC[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1
InChIKeyKRKRAOXTGDJWNI-IMJSIDKUSA-M
XLogP-3.88
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-3.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
lithium 2-ethyl-4-methylpentanedioate
CID 140808023
2-methylbutanoate
CID 91073357
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-4-azaniumyl-2-methylbutanoate
CID 6954860
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418
magnesium bis(2-methylbutanoate)
CID 88739715
2-azaniumyl-3-sulfanylpropanoate
CID 5260155
(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-azaniumyl-4-methylpentanedioate?
The IUPAC name of (2S,4S)-2-azaniumyl-4-methylpentanedioate (CID 6971090) is (2S,4S)-2-azaniumyl-4-methylpentanedioate.
What is the SMILES notation for (2S,4S)-2-azaniumyl-4-methylpentanedioate?
The canonical SMILES for (2S,4S)-2-azaniumyl-4-methylpentanedioate is C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S,4S)-2-azaniumyl-4-methylpentanedioate?
The InChIKey is KRKRAOXTGDJWNI-IMJSIDKUSA-M. The full InChI is InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1.
What are the key properties of (2S,4S)-2-azaniumyl-4-methylpentanedioate?
(2S,4S)-2-azaniumyl-4-methylpentanedioate has a molecular weight of 160.15 g/mol, XLogP of -3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-azaniumyl-4-methylpentanedioate is sourced from PubChem (CID 6971090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).