(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid

C11H20N2O4S — CID 114007751

IUPAC(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCC1(C)CN(C(=O)NCC[C@H](O)C(=O)O)CCS1
InChIInChI=1S/C11H20N2O4S/c1-11(2)7-13(5-6-18-11)10(17)12-4-3-8(14)9(15)16/h8,14H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyKGSCKHWZDRNUDL-QMMMGPOBSA-N
MW276.36 g/mol
LogP0.36
Rot. Bonds4

About (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 114007751) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID114007751
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
SMILESCC1(C)CN(C(=O)NCC[C@H](O)C(=O)O)CCS1
InChIInChI=1S/C11H20N2O4S/c1-11(2)7-13(5-6-18-11)10(17)12-4-3-8(14)9(15)16/h8,14H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyKGSCKHWZDRNUDL-QMMMGPOBSA-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

3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
4-[(2,2-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 107838552
2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474715
2-hydroxy-4-[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841554
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid
CID 107839771
(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104874826
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
(2S)-2-hydroxy-4-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 107839512
(2S)-2-hydroxy-4-(morpholine-4-carbonylamino)butanoic acid
CID 104934111
2-hydroxy-4-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 107841501
(2S)-2-hydroxy-4-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 107838122

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid (CID 114007751) is (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid is CC1(C)CN(C(=O)NCC[C@H](O)C(=O)O)CCS1.
What is the InChIKey of (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is KGSCKHWZDRNUDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-11(2)7-13(5-6-18-11)10(17)12-4-3-8(14)9(15)16/h8,14H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-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)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).