(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid

C22H38N4O8 — CID 11755157

IUPAC(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)C1CCCN(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H38N4O8/c1-22(2,3)34-21(32)25-15(9-5-6-10-23)19(30)26-11-7-8-14(13-26)18(29)24-16(12-17(27)28)20(31)33-4/h14-16H,5-13,23H2,1-4H3,(H,24,29)(H,25,32)(H,27,28)/t14?,15-,16-/m0/s1
InChIKeyYKPCSMLMBOPSAF-YVZMLIKISA-N
MW486.57 g/mol
LogP0.38
Rot. Bonds11

About (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 11755157) has the molecular formula C22H38N4O8 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID11755157
Molecular FormulaC22H38N4O8
Molecular Weight486.57 g/mol
Exact Mass486.27
IUPAC Name(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)C1CCCN(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H38N4O8/c1-22(2,3)34-21(32)25-15(9-5-6-10-23)19(30)26-11-7-8-14(13-26)18(29)24-16(12-17(27)28)20(31)33-4/h14-16H,5-13,23H2,1-4H3,(H,24,29)(H,25,32)(H,27,28)/t14?,15-,16-/m0/s1
InChIKeyYKPCSMLMBOPSAF-YVZMLIKISA-N
XLogP0.38
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid (CID 11755157) is (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)C1CCCN(C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is YKPCSMLMBOPSAF-YVZMLIKISA-N. The full InChI is InChI=1S/C22H38N4O8/c1-22(2,3)34-21(32)25-15(9-5-6-10-23)19(30)26-11-7-8-14(13-26)18(29)24-16(12-17(27)28)20(31)33-4/h14-16H,5-13,23H2,1-4H3,(H,24,29)(H,25,32)(H,27,28)/t14?,15-,16-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 11755157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).