2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid

C15H27NO5S — CID 101147657

IUPAC2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCCCC(CC)CNC(=O)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H27NO5S/c1-3-5-6-11(4-2)10-16-13(17)7-8-22-12(15(20)21)9-14(18)19/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAERYMTLVHIKCPE-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.37
Rot. Bonds13

About 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid

2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid (PubChem CID 101147657) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
PubChem CID101147657
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
SMILESCCCCC(CC)CNC(=O)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H27NO5S/c1-3-5-6-11(4-2)10-16-13(17)7-8-22-12(15(20)21)9-14(18)19/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAERYMTLVHIKCPE-UHFFFAOYSA-N
XLogP2.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
butanedioic acid;N-(2-ethylhexyl)-3-hydroxybutanamide
CID 23615613
4-amino-N-(2-ethylhexyl)butanamide
CID 61249429
5-amino-N-(2-ethylhexyl)hexanamide
CID 82851927
3-(ethylamino)-N-(2-ethylhexyl)propanamide
CID 62834599
4-amino-N-(2-ethylhexyl)butanamide;hydrochloride
CID 119261618
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
5-(2-ethylhexylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55155767
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
CID 173102099
3-(3-ethylheptanoylamino)-2-methylpropanoic acid
CID 119237585

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid (CID 101147657) is 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid is CCCCC(CC)CNC(=O)CCSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The InChIKey is AERYMTLVHIKCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-3-5-6-11(4-2)10-16-13(17)7-8-22-12(15(20)21)9-14(18)19/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid?
2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid has a molecular weight of 333.45 g/mol, XLogP of 2.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid is sourced from PubChem (CID 101147657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).