N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

C24H42N4O7S — CID 173251396

IUPACN-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@](CNC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.CNN1CCOCC1
InChIInChI=1S/C19H30N2O6S.C5H12N2O/c1-8-19(16(22)23,11-20-17(24)27-18(5,6)7)21-28(25,26)15-13(3)9-12(2)10-14(15)4;1-6-7-2-4-8-5-3-7/h9-10,21H,8,11H2,1-7H3,(H,20,24)(H,22,23);6H,2-5H2,1H3/t19-;/m0./s1
InChIKeyILDQUDKEOFQCAJ-FYZYNONXSA-N
MW530.69 g/mol
LogP2.10
Rot. Bonds8

About N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 173251396) has the molecular formula C24H42N4O7S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound NameN-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
PubChem CID173251396
Molecular FormulaC24H42N4O7S
Molecular Weight530.69 g/mol
Exact Mass530.28
IUPAC NameN-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@](CNC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.CNN1CCOCC1
InChIInChI=1S/C19H30N2O6S.C5H12N2O/c1-8-19(16(22)23,11-20-17(24)27-18(5,6)7)21-28(25,26)15-13(3)9-12(2)10-14(15)4;1-6-7-2-4-8-5-3-7/h9-10,21H,8,11H2,1-7H3,(H,20,24)(H,22,23);6H,2-5H2,1H3/t19-;/m0./s1
InChIKeyILDQUDKEOFQCAJ-FYZYNONXSA-N
XLogP2.10
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (CID 173251396) is N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is CC[C@@](CNC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.CNN1CCOCC1.
What is the InChIKey of N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is ILDQUDKEOFQCAJ-FYZYNONXSA-N. The full InChI is InChI=1S/C19H30N2O6S.C5H12N2O/c1-8-19(16(22)23,11-20-17(24)27-18(5,6)7)21-28(25,26)15-13(3)9-12(2)10-14(15)4;1-6-7-2-4-8-5-3-7/h9-10,21H,8,11H2,1-7H3,(H,20,24)(H,22,23);6H,2-5H2,1H3/t19-;/m0./s1.
What are the key properties of N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 530.69 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmorpholin-4-amine;(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 173251396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).