6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid

C19H29NO4S — CID 175042835

IUPAC6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(CCCCO)(CCc1ccccc1)C(=O)S
InChIInChI=1S/C19H29NO4S/c1-18(2,3)24-17(23)20-19(16(22)25,12-7-8-14-21)13-11-15-9-5-4-6-10-15/h4-6,9-10,21H,7-8,11-14H2,1-3H3,(H,20,23)(H,22,25)
InChIKeyGSEAHVSCAGCKDE-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.50
Rot. Bonds9

About 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid

6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid (PubChem CID 175042835) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid.

Molecular Properties

Compound Name6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid
PubChem CID175042835
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid
SMILESCC(C)(C)OC(=O)NC(CCCCO)(CCc1ccccc1)C(=O)S
InChIInChI=1S/C19H29NO4S/c1-18(2,3)24-17(23)20-19(16(22)25,12-7-8-14-21)13-11-15-9-5-4-6-10-15/h4-6,9-10,21H,7-8,11-14H2,1-3H3,(H,20,23)(H,22,25)
InChIKeyGSEAHVSCAGCKDE-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid?
The IUPAC name of 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid (CID 175042835) is 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid.
What is the SMILES notation for 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid?
The canonical SMILES for 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid is CC(C)(C)OC(=O)NC(CCCCO)(CCc1ccccc1)C(=O)S.
What is the InChIKey of 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid?
The InChIKey is GSEAHVSCAGCKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-18(2,3)24-17(23)20-19(16(22)25,12-7-8-14-21)13-11-15-9-5-4-6-10-15/h4-6,9-10,21H,7-8,11-14H2,1-3H3,(H,20,23)(H,22,25).
What are the key properties of 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid?
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid has a molecular weight of 367.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid is sourced from PubChem (CID 175042835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).