(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride

C12H24ClNO4 — CID 141148874

IUPAC(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride
SMILESCCCC(CCC)C(=O)O[C@H](C)[C@H](N)C(=O)O.Cl
InChIInChI=1S/C12H23NO4.ClH/c1-4-6-9(7-5-2)12(16)17-8(3)10(13)11(14)15;/h8-10H,4-7,13H2,1-3H3,(H,14,15);1H/t8-,10+;/m1./s1
InChIKeyFTKOZRMKBSWZNE-SCYNACPDSA-N
MW281.78 g/mol
LogP1.97
Rot. Bonds8

About (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride

(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride (PubChem CID 141148874) has the molecular formula C12H24ClNO4 and a molecular weight of 281.78 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride
PubChem CID141148874
Molecular FormulaC12H24ClNO4
Molecular Weight281.78 g/mol
Exact Mass281.14
IUPAC Name(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride
SMILESCCCC(CCC)C(=O)O[C@H](C)[C@H](N)C(=O)O.Cl
InChIInChI=1S/C12H23NO4.ClH/c1-4-6-9(7-5-2)12(16)17-8(3)10(13)11(14)15;/h8-10H,4-7,13H2,1-3H3,(H,14,15);1H/t8-,10+;/m1./s1
InChIKeyFTKOZRMKBSWZNE-SCYNACPDSA-N
XLogP1.97
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-carboxy-2-(2-propylpentanoyloxy)propyl]azanium
CID 143048267
(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoic acid
CID 54372856
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
CID 87087959
(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
(2S)-2-amino-3-octanoyloxybutanoic acid
CID 141246008
(2S)-2-amino-3-(2-propylpentanoyloxy)propanoic acid
CID 58732233
(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
CID 132647917
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
2-propylpentanoyl 2-propylpentanoate
CID 10923624
4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
CID 155898897
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride (CID 141148874) is (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride is CCCC(CCC)C(=O)O[C@H](C)[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride?
The InChIKey is FTKOZRMKBSWZNE-SCYNACPDSA-N. The full InChI is InChI=1S/C12H23NO4.ClH/c1-4-6-9(7-5-2)12(16)17-8(3)10(13)11(14)15;/h8-10H,4-7,13H2,1-3H3,(H,14,15);1H/t8-,10+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride?
(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride is sourced from PubChem (CID 141148874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).