bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate

C22H28N2O4 — CID 102384710

IUPACbis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
SMILESCCC[C@H](C(=O)OCc1ccccn1)[C@H](CCC)C(=O)OCc1ccccn1
InChIInChI=1S/C22H28N2O4/c1-3-9-19(21(25)27-15-17-11-5-7-13-23-17)20(10-4-2)22(26)28-16-18-12-6-8-14-24-18/h5-8,11-14,19-20H,3-4,9-10,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyQZNQKIBGKXDVSW-PMACEKPBSA-N
MW384.48 g/mol
LogP4.10
Rot. Bonds11

About bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate

bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate (PubChem CID 102384710) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate.

Molecular Properties

Compound Namebis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
PubChem CID102384710
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
SMILESCCC[C@H](C(=O)OCc1ccccn1)[C@H](CCC)C(=O)OCc1ccccn1
InChIInChI=1S/C22H28N2O4/c1-3-9-19(21(25)27-15-17-11-5-7-13-23-17)20(10-4-2)22(26)28-16-18-12-6-8-14-24-18/h5-8,11-14,19-20H,3-4,9-10,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyQZNQKIBGKXDVSW-PMACEKPBSA-N
XLogP4.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
2-amino-3-(pyridin-2-ylmethoxy)propanamide
CID 83213494
2-[ethyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 83049481
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825
pyridin-2-ylmethyl (E)-hept-2-enoate
CID 11053158
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
CID 91115950
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965

Frequently Asked Questions

What is the IUPAC name of bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate?
The IUPAC name of bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate (CID 102384710) is bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate.
What is the SMILES notation for bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate?
The canonical SMILES for bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate is CCC[C@H](C(=O)OCc1ccccn1)[C@H](CCC)C(=O)OCc1ccccn1.
What is the InChIKey of bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate?
The InChIKey is QZNQKIBGKXDVSW-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-9-19(21(25)27-15-17-11-5-7-13-23-17)20(10-4-2)22(26)28-16-18-12-6-8-14-24-18/h5-8,11-14,19-20H,3-4,9-10,15-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate?
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate has a molecular weight of 384.48 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate is sourced from PubChem (CID 102384710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).