4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide

C18H26N2O4S — CID 21345580

IUPAC4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide
SMILESNC(=O)C1CC(O)([C@H](C[C@@H](O)CCc2ccccc2)C(N)=O)CCS1
InChIInChI=1S/C18H26N2O4S/c19-16(22)14(18(24)8-9-25-15(11-18)17(20)23)10-13(21)7-6-12-4-2-1-3-5-12/h1-5,13-15,21,24H,6-11H2,(H2,19,22)(H2,20,23)/t13-,14+,15?,18?/m0/s1
InChIKeySLQORQFGHHMQJA-JGTPUYEMSA-N
MW366.48 g/mol
LogP0.58
Rot. Bonds8

About 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide

4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide (PubChem CID 21345580) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide.

Molecular Properties

Compound Name4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide
PubChem CID21345580
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide
SMILESNC(=O)C1CC(O)([C@H](C[C@@H](O)CCc2ccccc2)C(N)=O)CCS1
InChIInChI=1S/C18H26N2O4S/c19-16(22)14(18(24)8-9-25-15(11-18)17(20)23)10-13(21)7-6-12-4-2-1-3-5-12/h1-5,13-15,21,24H,6-11H2,(H2,19,22)(H2,20,23)/t13-,14+,15?,18?/m0/s1
InChIKeySLQORQFGHHMQJA-JGTPUYEMSA-N
XLogP0.58
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide?
The IUPAC name of 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide (CID 21345580) is 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide.
What is the SMILES notation for 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide?
The canonical SMILES for 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide is NC(=O)C1CC(O)([C@H](C[C@@H](O)CCc2ccccc2)C(N)=O)CCS1.
What is the InChIKey of 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide?
The InChIKey is SLQORQFGHHMQJA-JGTPUYEMSA-N. The full InChI is InChI=1S/C18H26N2O4S/c19-16(22)14(18(24)8-9-25-15(11-18)17(20)23)10-13(21)7-6-12-4-2-1-3-5-12/h1-5,13-15,21,24H,6-11H2,(H2,19,22)(H2,20,23)/t13-,14+,15?,18?/m0/s1.
What are the key properties of 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide?
4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide has a molecular weight of 366.48 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-amino-4-hydroxy-1-oxo-6-phenylhexan-2-yl]-4-hydroxythiane-2-carboxamide is sourced from PubChem (CID 21345580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).