1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate

C9H19NO4 — CID 123339844

IUPAC1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate
SMILESCC(CN)OC(=O)C(O)CC(C)(C)O
InChIInChI=1S/C9H19NO4/c1-6(5-10)14-8(12)7(11)4-9(2,3)13/h6-7,11,13H,4-5,10H2,1-3H3
InChIKeyWNIBQRGVICRBSW-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.60
Rot. Bonds5

About 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate

1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate (PubChem CID 123339844) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate.

Molecular Properties

Compound Name1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate
PubChem CID123339844
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate
SMILESCC(CN)OC(=O)C(O)CC(C)(C)O
InChIInChI=1S/C9H19NO4/c1-6(5-10)14-8(12)7(11)4-9(2,3)13/h6-7,11,13H,4-5,10H2,1-3H3
InChIKeyWNIBQRGVICRBSW-UHFFFAOYSA-N
XLogP-0.60
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
1-aminopropan-2-yl (2S)-2-aminopropanoate;hydrobromide
CID 88792060
1-methoxypropan-2-yl (2S)-3-amino-2-hydroxypropanoate
CID 107837627
(4S)-5-amino-2,4-dimethylpentan-2-ol
CID 97010229
5-amino-2,4-dimethylpentan-2-ol
CID 83681746
4-hydroxy-2,4-dimethylpentanamide
CID 89306477
1-aminopropan-2-yl (2S)-2,5-diamino-5-oxopentanoate
CID 88686252
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
5-hydroxy-3,5-dimethylhexan-2-one
CID 79428904
tert-butyl (2S)-2-(aminomethyl)-4-hydroxy-4-methylpentanoate
CID 89058843
butan-2-yl 4-amino-2-hydroxybutanoate
CID 107837492
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate?
The IUPAC name of 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate (CID 123339844) is 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate.
What is the SMILES notation for 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate?
The canonical SMILES for 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate is CC(CN)OC(=O)C(O)CC(C)(C)O.
What is the InChIKey of 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate?
The InChIKey is WNIBQRGVICRBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-6(5-10)14-8(12)7(11)4-9(2,3)13/h6-7,11,13H,4-5,10H2,1-3H3.
What are the key properties of 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate?
1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate has a molecular weight of 205.25 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl 2,4-dihydroxy-4-methylpentanoate is sourced from PubChem (CID 123339844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).