(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid

C22H38N4O6S — CID 54669818

IUPAC(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H38N4O6S/c1-14(20(29)30)24-19(28)17(10-6-7-11-23-15(2)33)25-18(27)16-9-8-12-26(13-16)21(31)32-22(3,4)5/h14,16-17H,6-13H2,1-5H3,(H,23,33)(H,24,28)(H,25,27)(H,29,30)/t14-,16+,17-/m0/s1
InChIKeyFZMDLZXFMAZDKF-UAGQMJEPSA-N
MW486.64 g/mol
LogP1.81
Rot. Bonds10

About (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 54669818) has the molecular formula C22H38N4O6S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid
PubChem CID54669818
Molecular FormulaC22H38N4O6S
Molecular Weight486.64 g/mol
Exact Mass486.25
IUPAC Name(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C22H38N4O6S/c1-14(20(29)30)24-19(28)17(10-6-7-11-23-15(2)33)25-18(27)16-9-8-12-26(13-16)21(31)32-22(3,4)5/h14,16-17H,6-13H2,1-5H3,(H,23,33)(H,24,28)(H,25,27)(H,29,30)/t14-,16+,17-/m0/s1
InChIKeyFZMDLZXFMAZDKF-UAGQMJEPSA-N
XLogP1.81
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid (CID 54669818) is (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid is CC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is FZMDLZXFMAZDKF-UAGQMJEPSA-N. The full InChI is InChI=1S/C22H38N4O6S/c1-14(20(29)30)24-19(28)17(10-6-7-11-23-15(2)33)25-18(27)16-9-8-12-26(13-16)21(31)32-22(3,4)5/h14,16-17H,6-13H2,1-5H3,(H,23,33)(H,24,28)(H,25,27)(H,29,30)/t14-,16+,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 486.64 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 54669818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).