3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C17H25NO5S — CID 104930590

IUPAC3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)C(C)(O)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO5S/c1-12(2)17(3,22)11-24-10-14(15(19)20)18-16(21)23-9-13-7-5-4-6-8-13/h4-8,12,14,22H,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXUFXTRCMEVEDTG-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.51
Rot. Bonds9

About 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104930590) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104930590
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)C(C)(O)CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO5S/c1-12(2)17(3,22)11-24-10-14(15(19)20)18-16(21)23-9-13-7-5-4-6-8-13/h4-8,12,14,22H,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyXUFXTRCMEVEDTG-UHFFFAOYSA-N
XLogP2.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10254762
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 154009014
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
CID 70452406
3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103821039
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 104930590) is 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)C(C)(O)CSCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XUFXTRCMEVEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)17(3,22)11-24-10-14(15(19)20)18-16(21)23-9-13-7-5-4-6-8-13/h4-8,12,14,22H,9-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104930590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).