[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate

C22H41NO5 — CID 98101080

IUPAC[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)O[C@@H](C)C(=O)NC[C@H](C)OC(=O)[C@H](CC)CCCC
InChIInChI=1S/C22H41NO5/c1-7-11-13-18(9-3)21(25)27-16(5)15-23-20(24)17(6)28-22(26)19(10-4)14-12-8-2/h16-19H,7-15H2,1-6H3,(H,23,24)/t16-,17-,18+,19+/m0/s1
InChIKeyBUFBUWAALXANIF-INDMIFKZSA-N
MW399.57 g/mol
LogP4.40
Rot. Bonds15

About [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate

[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate (PubChem CID 98101080) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate
PubChem CID98101080
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate
SMILESCCCC[C@@H](CC)C(=O)O[C@@H](C)C(=O)NC[C@H](C)OC(=O)[C@H](CC)CCCC
InChIInChI=1S/C22H41NO5/c1-7-11-13-18(9-3)21(25)27-16(5)15-23-20(24)17(6)28-22(26)19(10-4)14-12-8-2/h16-19H,7-15H2,1-6H3,(H,23,24)/t16-,17-,18+,19+/m0/s1
InChIKeyBUFBUWAALXANIF-INDMIFKZSA-N
XLogP4.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate with MolForge

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Related Compounds

1-hydroxyethyl 2-ethylhexanoate
CID 22112693
pentan-3-yl 2-ethylhexanoate
CID 22213614
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
CID 103492909
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
pentan-2-yl 2-butyloctanoate
CID 126658986
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-ethyl-N-[2-(2-ethylhexanoylamino)ethyl]hexanamide
CID 4675082
2-ethyl-N-[2-(methylamino)propyl]hexanamide;hydrochloride
CID 120832362
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate?
The IUPAC name of [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate (CID 98101080) is [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate is CCCC[C@@H](CC)C(=O)O[C@@H](C)C(=O)NC[C@H](C)OC(=O)[C@H](CC)CCCC.
What is the InChIKey of [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate?
The InChIKey is BUFBUWAALXANIF-INDMIFKZSA-N. The full InChI is InChI=1S/C22H41NO5/c1-7-11-13-18(9-3)21(25)27-16(5)15-23-20(24)17(6)28-22(26)19(10-4)14-12-8-2/h16-19H,7-15H2,1-6H3,(H,23,24)/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate?
[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate has a molecular weight of 399.57 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate is sourced from PubChem (CID 98101080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).