(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine

C18H28N2O7S — CID 175839759

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
SMILESNC(CCN1CCOCC1)CSc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C14H22N2OS.C4H6O6/c15-13(6-7-16-8-10-17-11-9-16)12-18-14-4-2-1-3-5-14;5-1(3(7)8)2(6)4(9)10/h1-5,13H,6-12,15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyAWMKNZOSGHGWJC-LREBCSMRSA-N
MW416.50 g/mol
LogP-0.29
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine (PubChem CID 175839759) has the molecular formula C18H28N2O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
PubChem CID175839759
Molecular FormulaC18H28N2O7S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
SMILESNC(CCN1CCOCC1)CSc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C14H22N2OS.C4H6O6/c15-13(6-7-16-8-10-17-11-9-16)12-18-14-4-2-1-3-5-14;5-1(3(7)8)2(6)4(9)10/h1-5,13H,6-12,15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyAWMKNZOSGHGWJC-LREBCSMRSA-N
XLogP-0.29
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
(2R)-1-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069266
1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 67069523
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 130244453
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
3-morpholin-4-yl-1-(4-phenylphenyl)propan-1-ol
CID 3039644
2-(3-chlorophenyl)-4-morpholin-4-ylbutanoic acid
CID 53487613
2-amino-N-(2-morpholin-4-ylethyl)-2-phenylacetamide;dihydrochloride
CID 119827759
2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid
CID 57349289
2-(3-morpholin-4-yl-1-phenylpropyl)phenol
CID 567625
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine (CID 175839759) is (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine is NC(CCN1CCOCC1)CSc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine?
The InChIKey is AWMKNZOSGHGWJC-LREBCSMRSA-N. The full InChI is InChI=1S/C14H22N2OS.C4H6O6/c15-13(6-7-16-8-10-17-11-9-16)12-18-14-4-2-1-3-5-14;5-1(3(7)8)2(6)4(9)10/h1-5,13H,6-12,15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine has a molecular weight of 416.50 g/mol, XLogP of -0.29, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 175839759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).