(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid

C12H20N2O5S — CID 104874713

IUPAC(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
SMILESCCC1CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-2-8-7-14(5-6-20-8)12(19)13-9(11(17)18)3-4-10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18)/t8?,9-/m0/s1
InChIKeyHLURWZMGZPHLTF-GKAPJAKFSA-N
MW304.37 g/mol
LogP0.84
Rot. Bonds6

About (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid

(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid (PubChem CID 104874713) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
PubChem CID104874713
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
SMILESCCC1CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-2-8-7-14(5-6-20-8)12(19)13-9(11(17)18)3-4-10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18)/t8?,9-/m0/s1
InChIKeyHLURWZMGZPHLTF-GKAPJAKFSA-N
XLogP0.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966637
(2S)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63615523
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]pentanedioic acid
CID 103942887
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 55029823
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 103536379
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
3-amino-1-(2-ethylthiomorpholin-4-yl)propan-1-one
CID 115734525
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid (CID 104874713) is (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid is CCC1CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCS1.
What is the InChIKey of (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid?
The InChIKey is HLURWZMGZPHLTF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-2-8-7-14(5-6-20-8)12(19)13-9(11(17)18)3-4-10(15)16/h8-9H,2-7H2,1H3,(H,13,19)(H,15,16)(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid?
(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid has a molecular weight of 304.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 104874713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).