(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H26N2O8 — CID 58357130

IUPAC(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)C1CCCC(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1
InChIInChI=1S/C16H26N2O8/c1-16(2,3)26-15(23)18-11(12(19)20)8-25-14(22)10-7-5-6-9(17-10)13(21)24-4/h9-11,17H,5-8H2,1-4H3,(H,18,23)(H,19,20)/t9?,10?,11-/m0/s1
InChIKeyQUKNMBMGXZYFNR-ILDUYXDCSA-N
MW374.39 g/mol
LogP0.19
Rot. Bonds6

About (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 58357130) has the molecular formula C16H26N2O8 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID58357130
Molecular FormulaC16H26N2O8
Molecular Weight374.39 g/mol
Exact Mass374.17
IUPAC Name(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)C1CCCC(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1
InChIInChI=1S/C16H26N2O8/c1-16(2,3)26-15(23)18-11(12(19)20)8-25-14(22)10-7-5-6-9(17-10)13(21)24-4/h9-11,17H,5-8H2,1-4H3,(H,18,23)(H,19,20)/t9?,10?,11-/m0/s1
InChIKeyQUKNMBMGXZYFNR-ILDUYXDCSA-N
XLogP0.19
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 58357130) is (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)C1CCCC(C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1.
What is the InChIKey of (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QUKNMBMGXZYFNR-ILDUYXDCSA-N. The full InChI is InChI=1S/C16H26N2O8/c1-16(2,3)26-15(23)18-11(12(19)20)8-25-14(22)10-7-5-6-9(17-10)13(21)24-4/h9-11,17H,5-8H2,1-4H3,(H,18,23)(H,19,20)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 374.39 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 58357130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).