2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid

C18H26N2O7S — CID 97324660

IUPAC2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)C(C)C)cc1
InChIInChI=1S/C18H26N2O7S/c1-12(2)17(18(23)20-8-9-27-14(11-20)10-16(21)22)19-28(24,25)15-6-4-13(26-3)5-7-15/h4-7,12,14,17,19H,8-11H2,1-3H3,(H,21,22)/t14-,17+/m0/s1
InChIKeyPRHBSUMWDXDAJF-WMLDXEAASA-N
MW414.48 g/mol
LogP0.70
Rot. Bonds8

About 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid (PubChem CID 97324660) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid
PubChem CID97324660
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)C(C)C)cc1
InChIInChI=1S/C18H26N2O7S/c1-12(2)17(18(23)20-8-9-27-14(11-20)10-16(21)22)19-28(24,25)15-6-4-13(26-3)5-7-15/h4-7,12,14,17,19H,8-11H2,1-3H3,(H,21,22)/t14-,17+/m0/s1
InChIKeyPRHBSUMWDXDAJF-WMLDXEAASA-N
XLogP0.70
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid with MolForge

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Related Compounds

4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholine-2-carboxamide
CID 47088115
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]butanamide
CID 55938732
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
2-[4-[3-methyl-2-(3-methylbutanoylamino)butanoyl]morpholin-2-yl]acetic acid
CID 119248962
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
4-methoxy-2,6-dimethyl-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 110348830
2-[4-[5-(4-methoxyphenyl)-5-oxopentanoyl]morpholin-2-yl]acetic acid
CID 120687850
2-[(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132212
2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetic acid
CID 119247934
2-[4-(4-methoxy-2-propan-2-yloxybenzoyl)morpholin-2-yl]acetic acid
CID 120687891
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid (CID 97324660) is 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid is COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)C(C)C)cc1.
What is the InChIKey of 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid?
The InChIKey is PRHBSUMWDXDAJF-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-12(2)17(18(23)20-8-9-27-14(11-20)10-16(21)22)19-28(24,25)15-6-4-13(26-3)5-7-15/h4-7,12,14,17,19H,8-11H2,1-3H3,(H,21,22)/t14-,17+/m0/s1.
What are the key properties of 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid has a molecular weight of 414.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 97324660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).