(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid

C12H21NO5 — CID 107821935

IUPAC(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESO=C(CCC1CCCCO1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H21NO5/c14-7-6-10(12(16)17)13-11(15)5-4-9-3-1-2-8-18-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyVHNRRDIISCTSCD-AXDSSHIGSA-N
MW259.30 g/mol
LogP0.29
Rot. Bonds7

About (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid

(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid (PubChem CID 107821935) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
PubChem CID107821935
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESO=C(CCC1CCCCO1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H21NO5/c14-7-6-10(12(16)17)13-11(15)5-4-9-3-1-2-8-18-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyVHNRRDIISCTSCD-AXDSSHIGSA-N
XLogP0.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-methoxy-2-[3-(oxan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 107820646
(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 55230932
4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 43357092
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
N-(1,3-dihydroxypropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 65312487
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 104894153
5-methoxy-2-[[2-(oxan-2-yl)acetyl]amino]-5-oxopentanoic acid
CID 82787504
N-(1-chloropropan-2-yl)-3-(oxan-2-yl)propanamide
CID 114299597
(2S)-2-[[2-(oxolan-2-yl)acetyl]amino]pentanedioic acid
CID 65157565
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576
(2R)-2-[[2-(oxolan-2-yl)acetyl]amino]hexanedioic acid
CID 107831657
N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 114305527

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid (CID 107821935) is (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid is O=C(CCC1CCCCO1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The InChIKey is VHNRRDIISCTSCD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO5/c14-7-6-10(12(16)17)13-11(15)5-4-9-3-1-2-8-18-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid?
(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 107821935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).