2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H20N2O6S — CID 115535345

IUPAC2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C1CN(C(=O)NC(CCSC)C(=O)O)CCO1
InChIInChI=1S/C12H20N2O6S/c1-19-11(17)9-7-14(4-5-20-9)12(18)13-8(10(15)16)3-6-21-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyHHUOAGSEGOAFRG-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.22
Rot. Bonds6

About 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 115535345) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID115535345
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)C1CN(C(=O)NC(CCSC)C(=O)O)CCO1
InChIInChI=1S/C12H20N2O6S/c1-19-11(17)9-7-14(4-5-20-9)12(18)13-8(10(15)16)3-6-21-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyHHUOAGSEGOAFRG-UHFFFAOYSA-N
XLogP-0.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-hydroxy-2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]butanoic acid
CID 107828590
2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]butanedioic acid
CID 115535343
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
4-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]pentanoic acid
CID 115535367
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-hydroxy-3-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]propanoic acid
CID 115535386
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 115535345) is 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is COC(=O)C1CN(C(=O)NC(CCSC)C(=O)O)CCO1.
What is the InChIKey of 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HHUOAGSEGOAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-19-11(17)9-7-14(4-5-20-9)12(18)13-8(10(15)16)3-6-21-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 320.37 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylmorpholine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 115535345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).