(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid

C11H20N2O4S — CID 104966637

IUPAC(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCC1CN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CCS1
InChIInChI=1S/C11H20N2O4S/c1-3-8-6-13(4-5-18-8)11(17)12-9(7(2)14)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7-,8?,9+/m1/s1
InChIKeyVVRJIZQXRANZMB-NBXIYJJMSA-N
MW276.36 g/mol
LogP0.36
Rot. Bonds4

About (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104966637) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104966637
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCC1CN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CCS1
InChIInChI=1S/C11H20N2O4S/c1-3-8-6-13(4-5-18-8)11(17)12-9(7(2)14)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7-,8?,9+/m1/s1
InChIKeyVVRJIZQXRANZMB-NBXIYJJMSA-N
XLogP0.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
CID 104874713
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
3-hydroxy-2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]butanoic acid
CID 115535272
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408514
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid (CID 104966637) is (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid is CCC1CN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CCS1.
What is the InChIKey of (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is VVRJIZQXRANZMB-NBXIYJJMSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-8-6-13(4-5-18-8)11(17)12-9(7(2)14)10(15)16/h7-9,14H,3-6H2,1-2H3,(H,12,17)(H,15,16)/t7-,8?,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).