(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C16H31NO7 — CID 10915057

IUPAC(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC[C@H](OCOCCOC)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO7/c1-6-13(23-11-22-10-9-21-5)12(7-8-14(18)19)17-15(20)24-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyQLWSVSZRLVYVBV-STQMWFEESA-N
MW349.42 g/mol
LogP2.16
Rot. Bonds12

About (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 10915057) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID10915057
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Name(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC[C@H](OCOCCOC)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO7/c1-6-13(23-11-22-10-9-21-5)12(7-8-14(18)19)17-15(20)24-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1
InChIKeyQLWSVSZRLVYVBV-STQMWFEESA-N
XLogP2.16
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 10915057) is (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC[C@H](OCOCCOC)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is QLWSVSZRLVYVBV-STQMWFEESA-N. The full InChI is InChI=1S/C16H31NO7/c1-6-13(23-11-22-10-9-21-5)12(7-8-14(18)19)17-15(20)24-16(2,3)4/h12-13H,6-11H2,1-5H3,(H,17,20)(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 349.42 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-methoxyethoxymethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 10915057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).