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

C6H10NO5- — CID 102515406

IUPAC(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate
SMILESCC(O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1
InChIKeyONTAOGAXMOTXQW-FWRGRRDFSA-M
MW176.15 g/mol
LogP-4.76
Rot. Bonds4

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

(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate (PubChem CID 102515406) has the molecular formula C6H10NO5- and a molecular weight of 176.15 g/mol. Its IUPAC name is (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate.

Molecular Properties

Compound Name(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate
PubChem CID102515406
Molecular FormulaC6H10NO5-
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Name(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate
SMILESCC(O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1
InChIKeyONTAOGAXMOTXQW-FWRGRRDFSA-M
XLogP-4.76
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 5-4.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
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disilver;2-hydroxy-2-methylbutanedioate
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(2S)-2-azaniumyl-4-methylsulfonylbutanoate
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2-azaniumyl-3-sulfanylpropanoate
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(2R)-2-ammonio-3-selanylpropanoate
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(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
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(2S)-2-azaniumyl-3-chloropropanoate
CID 5287866
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
sodium 2-amino-4-hydroxy-4-methylpentanoate
CID 75481657
3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
2,2-dichloropropanoate;propan-2-ylazanium
CID 517027

Frequently Asked Questions

What is the IUPAC name of (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate?
The IUPAC name of (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate (CID 102515406) is (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate.
What is the SMILES notation for (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate?
The canonical SMILES for (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate is CC(O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate?
The InChIKey is ONTAOGAXMOTXQW-FWRGRRDFSA-M. The full InChI is InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1.
What are the key properties of (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate?
(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate has a molecular weight of 176.15 g/mol, XLogP of -4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate is sourced from PubChem (CID 102515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).