(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide

C16H24N2O4S — CID 124614660

IUPAC(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CCCO1
InChIInChI=1S/C16H24N2O4S/c1-13-11-18(9-6-10-22-13)16(19)17-15(12-23(2,20)21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChIKeyXKMIIWLGPFKBEG-ZFWWWQNUSA-N
MW340.44 g/mol
LogP1.59
Rot. Bonds4

About (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide

(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide (PubChem CID 124614660) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide
PubChem CID124614660
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CCCO1
InChIInChI=1S/C16H24N2O4S/c1-13-11-18(9-6-10-22-13)16(19)17-15(12-23(2,20)21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChIKeyXKMIIWLGPFKBEG-ZFWWWQNUSA-N
XLogP1.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

N-[3-(2-methylmorpholin-4-yl)-3-oxo-1-phenylpropyl]benzamide
CID 51293034
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62974925
(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 62968335
(2R)-2-amino-1-[(2R)-2-methyl-1,4-oxazepan-4-yl]-3-phenylpropan-1-one
CID 94907209
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930
2-amino-1-(2-methyl-1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119316813
(2R)-2-methyl-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1,4-oxazepane-4-carboxamide
CID 124606255
3-hydroxy-N-[2-(oxan-4-yl)-1-phenylethyl]piperidine-1-carboxamide
CID 110027227
(2S)-2-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 167135155
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide (CID 124614660) is (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide is C[C@H]1CN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CCCO1.
What is the InChIKey of (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is XKMIIWLGPFKBEG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-13-11-18(9-6-10-22-13)16(19)17-15(12-23(2,20)21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide?
(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 124614660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).