methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate

C16H28N2O5 — CID 158179175

IUPACmethyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate
SMILESCCCC[C@@H](NC(=O)CC)C(=O)C[C@H](C)C(=O)NCC(=O)OC
InChIInChI=1S/C16H28N2O5/c1-5-7-8-12(18-14(20)6-2)13(19)9-11(3)16(22)17-10-15(21)23-4/h11-12H,5-10H2,1-4H3,(H,17,22)(H,18,20)/t11-,12+/m0/s1
InChIKeyJLKJEHGHMMMDEI-NWDGAFQWSA-N
MW328.41 g/mol
LogP0.96
Rot. Bonds11

About methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate

methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate (PubChem CID 158179175) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate
PubChem CID158179175
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate
SMILESCCCC[C@@H](NC(=O)CC)C(=O)C[C@H](C)C(=O)NCC(=O)OC
InChIInChI=1S/C16H28N2O5/c1-5-7-8-12(18-14(20)6-2)13(19)9-11(3)16(22)17-10-15(21)23-4/h11-12H,5-10H2,1-4H3,(H,17,22)(H,18,20)/t11-,12+/m0/s1
InChIKeyJLKJEHGHMMMDEI-NWDGAFQWSA-N
XLogP0.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate (CID 158179175) is methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate is CCCC[C@@H](NC(=O)CC)C(=O)C[C@H](C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate?
The InChIKey is JLKJEHGHMMMDEI-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-7-8-12(18-14(20)6-2)13(19)9-11(3)16(22)17-10-15(21)23-4/h11-12H,5-10H2,1-4H3,(H,17,22)(H,18,20)/t11-,12+/m0/s1.
What are the key properties of methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate?
methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate has a molecular weight of 328.41 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate is sourced from PubChem (CID 158179175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).