(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid

C15H27NO6S — CID 87295298

IUPAC(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)S[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-6-11(7-2)23-12(13(18)19)8-16-15(20)22-14(9(3)4)21-10(5)17/h9,11-12,14H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t12-,14+/m0/s1
InChIKeyLMXLJIWBLFIRPM-GXTWGEPZSA-N
MW349.45 g/mol
LogP2.63
Rot. Bonds10

About (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid

(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid (PubChem CID 87295298) has the molecular formula C15H27NO6S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
PubChem CID87295298
Molecular FormulaC15H27NO6S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)S[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-6-11(7-2)23-12(13(18)19)8-16-15(20)22-14(9(3)4)21-10(5)17/h9,11-12,14H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t12-,14+/m0/s1
InChIKeyLMXLJIWBLFIRPM-GXTWGEPZSA-N
XLogP2.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234592
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
CID 67171361
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid (CID 87295298) is (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid is CCC(CC)S[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid?
The InChIKey is LMXLJIWBLFIRPM-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H27NO6S/c1-6-11(7-2)23-12(13(18)19)8-16-15(20)22-14(9(3)4)21-10(5)17/h9,11-12,14H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid?
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid has a molecular weight of 349.45 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 87295298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).