(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate

C6H13NO3 — CID 6994742

IUPAC(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyZAYJDMWJYCTABM-CRCLSJGQSA-N
MW147.17 g/mol
LogP-2.64
Rot. Bonds3

About (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate

(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate (PubChem CID 6994742) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate
PubChem CID6994742
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyZAYJDMWJYCTABM-CRCLSJGQSA-N
XLogP-2.64
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxyisoleucine
CID 6918732
4-Hydroxyisoleucine
CID 2773624
2-Amino-4-hydroxy-3-methylpentanoic acid
CID 354197
3-Hydroxynorvaline
CID 65097
Beta-Hydroxyleucine
CID 6994741
(4R)-4-hydroxy-L-isoleucine
CID 2769418
(2S,3R)-3-Hydroxynorvaline
CID 10953556
(2S)-2-Amino-3-hydroxypentanoic acid
CID 18660836
(2S,3S,4R)-2-Amino-3-methyl-4-hydroxyvaleric acid
CID 11194416
3-Hydroxyleucine
CID 277776
(2S)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 10219515
5-Hydroxyleucine
CID 91820398

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate?
The IUPAC name of (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate (CID 6994742) is (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate?
The canonical SMILES for (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate is CC(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate?
The InChIKey is ZAYJDMWJYCTABM-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1.
What are the key properties of (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate?
(2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate has a molecular weight of 147.17 g/mol, XLogP of -2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 6994742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).