3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate

C9H17NO4 — CID 7012968

IUPAC3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
SMILESC[C@]1(O)CCOC[C@@H]1[NH2+]CCC(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(13)3-5-14-6-7(9)10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyUZBZICLVTOAFGB-CBAPKCEASA-N
MW203.24 g/mol
LogP-2.77
Rot. Bonds4

About 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate

3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate (PubChem CID 7012968) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
PubChem CID7012968
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate
SMILESC[C@]1(O)CCOC[C@@H]1[NH2+]CCC(=O)[O-]
InChIInChI=1S/C9H17NO4/c1-9(13)3-5-14-6-7(9)10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyUZBZICLVTOAFGB-CBAPKCEASA-N
XLogP-2.77
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Glycine, N-(1,5-anhydro-2,4-dideoxy-3-C-methyl-L-threo-pentitol-2-yl)-
CID 1747749
L-threo-Pentitol, 1,5-anhydro-2-((3-carboxypropyl)amino)-2,4-dideoxy-3-C-methyl-
CID 1859591
beta-Alanine, N-(1,5-anhydro-2,4-dideoxy-3-C-methyl-L-threo-pentitol-2-yl)-
CID 3077439
L-Glutamic acid, N-(1,5-anhydro-2,4-dideoxy-3-C-methyl-L-threo-pentitol-2-yl)-
CID 5747875
N-(4-hydroxy-4-methyl-3-tetrahydropyranyl) glycine
CID 3799385
3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanoic acid
CID 103257041
3-[(4-Hydroxy-4-methyloxan-3-yl)amino]propanoic acid
CID 3137808
2-[(4-Hydroxy-4-methyloxan-3-yl)amino]-4-methylpentanoic acid
CID 3383157
2-[(4-Hydroxyoxan-4-yl)methylamino]-4-methylpentanoic acid
CID 14861614
2-(4-Hydroxy-4-methyl-tetrahydro-pyran-3-ylamino)-pentanoic acid
CID 551765
methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate
CID 143797005
2-[[(3R,4R)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]acetate
CID 1747741

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate?
The IUPAC name of 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate (CID 7012968) is 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate.
What is the SMILES notation for 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate?
The canonical SMILES for 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate is C[C@]1(O)CCOC[C@@H]1[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate?
The InChIKey is UZBZICLVTOAFGB-CBAPKCEASA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(13)3-5-14-6-7(9)10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)/t7-,9-/m0/s1.
What are the key properties of 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate?
3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate has a molecular weight of 203.24 g/mol, XLogP of -2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]azaniumyl]propanoate is sourced from PubChem (CID 7012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).