pentan-2-yl (2S)-4-amino-2-hydroxybutanoate

C9H19NO3 — CID 107837685

IUPACpentan-2-yl (2S)-4-amino-2-hydroxybutanoate
SMILESCCCC(C)OC(=O)[C@@H](O)CCN
InChIInChI=1S/C9H19NO3/c1-3-4-7(2)13-9(12)8(11)5-6-10/h7-8,11H,3-6,10H2,1-2H3/t7?,8-/m0/s1
InChIKeyMIBINLZUPXBGHS-MQWKRIRWSA-N
MW189.25 g/mol
LogP0.43
Rot. Bonds6

About pentan-2-yl (2S)-4-amino-2-hydroxybutanoate

pentan-2-yl (2S)-4-amino-2-hydroxybutanoate (PubChem CID 107837685) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is pentan-2-yl (2S)-4-amino-2-hydroxybutanoate.

Molecular Properties

Compound Namepentan-2-yl (2S)-4-amino-2-hydroxybutanoate
PubChem CID107837685
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namepentan-2-yl (2S)-4-amino-2-hydroxybutanoate
SMILESCCCC(C)OC(=O)[C@@H](O)CCN
InChIInChI=1S/C9H19NO3/c1-3-4-7(2)13-9(12)8(11)5-6-10/h7-8,11H,3-6,10H2,1-2H3/t7?,8-/m0/s1
InChIKeyMIBINLZUPXBGHS-MQWKRIRWSA-N
XLogP0.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl 4-amino-2-hydroxybutanoate
CID 107837492
5-hydroxy-6-oxo-6-pentan-2-yloxyhexanoic acid
CID 141161540
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
2-methylpentyl 4-amino-2-hydroxybutanoate
CID 107837690
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
pentan-2-yl 3-(4-aminobutan-2-yloxy)propanoate
CID 126726075
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
butyl 4-amino-2-hydroxybutanoate
CID 107837486
4-O-[(3S)-1-amino-4-oxopentan-3-yl] 1-O-pentan-2-yl butanedioate
CID 121429264
pentan-2-yl 6-aminohexanoate
CID 102982561
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
azane;pentan-2-yl acetate
CID 174372937

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (2S)-4-amino-2-hydroxybutanoate?
The IUPAC name of pentan-2-yl (2S)-4-amino-2-hydroxybutanoate (CID 107837685) is pentan-2-yl (2S)-4-amino-2-hydroxybutanoate.
What is the SMILES notation for pentan-2-yl (2S)-4-amino-2-hydroxybutanoate?
The canonical SMILES for pentan-2-yl (2S)-4-amino-2-hydroxybutanoate is CCCC(C)OC(=O)[C@@H](O)CCN.
What is the InChIKey of pentan-2-yl (2S)-4-amino-2-hydroxybutanoate?
The InChIKey is MIBINLZUPXBGHS-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-4-7(2)13-9(12)8(11)5-6-10/h7-8,11H,3-6,10H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of pentan-2-yl (2S)-4-amino-2-hydroxybutanoate?
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate has a molecular weight of 189.25 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (2S)-4-amino-2-hydroxybutanoate is sourced from PubChem (CID 107837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).