2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid

C24H40N4O8S2 — CID 70826387

IUPAC2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(CSCCC(=O)N1CCOCC1)NCCCCC(NC(=O)CSCCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C24H40N4O8S2/c29-20(17-37-15-4-22(31)27-7-11-35-12-8-27)25-6-2-1-3-19(24(33)34)26-21(30)18-38-16-5-23(32)28-9-13-36-14-10-28/h19H,1-18H2,(H,25,29)(H,26,30)(H,33,34)
InChIKeyKJWGTHAMSUGUQC-UHFFFAOYSA-N
MW576.74 g/mol
LogP-0.19
Rot. Bonds17

About 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid

2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 70826387) has the molecular formula C24H40N4O8S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID70826387
Molecular FormulaC24H40N4O8S2
Molecular Weight576.74 g/mol
Exact Mass576.23
IUPAC Name2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(CSCCC(=O)N1CCOCC1)NCCCCC(NC(=O)CSCCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C24H40N4O8S2/c29-20(17-37-15-4-22(31)27-7-11-35-12-8-27)25-6-2-1-3-19(24(33)34)26-21(30)18-38-16-5-23(32)28-9-13-36-14-10-28/h19H,1-18H2,(H,25,29)(H,26,30)(H,33,34)
InChIKeyKJWGTHAMSUGUQC-UHFFFAOYSA-N
XLogP-0.19
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid with MolForge

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Related Compounds

N-(5-hydroxypentyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 107318984
(2S)-2-amino-4-[(4-morpholin-4-yl-4-oxobutanoyl)amino]butanoic acid
CID 70945752
2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 54933104
(2R)-4-methyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]pentanoic acid
CID 119363098
N-(2-hydroxyethyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 43388901
(2R)-2-amino-6-[(2-morpholin-4-ylacetyl)amino]hexanoic acid
CID 157029162
2-formamido-6-[(2-morpholin-4-ylacetyl)amino]hexanoic acid
CID 157029157
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
(2S)-2-hydroxy-3-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 107833509
2-hydroxy-3-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 66167023
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid (CID 70826387) is 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid is O=C(CSCCC(=O)N1CCOCC1)NCCCCC(NC(=O)CSCCC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is KJWGTHAMSUGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O8S2/c29-20(17-37-15-4-22(31)27-7-11-35-12-8-27)25-6-2-1-3-19(24(33)34)26-21(30)18-38-16-5-23(32)28-9-13-36-14-10-28/h19H,1-18H2,(H,25,29)(H,26,30)(H,33,34).
What are the key properties of 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid?
2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 576.74 g/mol, XLogP of -0.19, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[2-(3-morpholin-4-yl-3-oxopropyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 70826387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).