(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane

C18H31BrN2O3S — CID 90797903

IUPAC(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
SMILESCC.CON(C)C(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O3S.C2H6/c1-15(2,3)23(21)18-16(4,11-14(20)19(5)22-6)12-8-7-9-13(17)10-12;1-2/h7-10,18H,11H2,1-6H3;1-2H3/t16-,23+;/m0./s1
InChIKeyNHKLZOUNZWXLEW-VPRXFHPJSA-N
MW435.43 g/mol
LogP4.15
Rot. Bonds6

About (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane

(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane (PubChem CID 90797903) has the molecular formula C18H31BrN2O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
PubChem CID90797903
Molecular FormulaC18H31BrN2O3S
Molecular Weight435.43 g/mol
Exact Mass434.12
IUPAC Name(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
SMILESCC.CON(C)C(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O3S.C2H6/c1-15(2,3)23(21)18-16(4,11-14(20)19(5)22-6)12-8-7-9-13(17)10-12;1-2/h7-10,18H,11H2,1-6H3;1-2H3/t16-,23+;/m0./s1
InChIKeyNHKLZOUNZWXLEW-VPRXFHPJSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
(R)-N-[(4S)-2-(3-bromophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 91380408
[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate
CID 129087787
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane (CID 90797903) is (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane is CC.CON(C)C(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane?
The InChIKey is NHKLZOUNZWXLEW-VPRXFHPJSA-N. The full InChI is InChI=1S/C16H25BrN2O3S.C2H6/c1-15(2,3)23(21)18-16(4,11-14(20)19(5)22-6)12-8-7-9-13(17)10-12;1-2/h7-10,18H,11H2,1-6H3;1-2H3/t16-,23+;/m0./s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane?
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane has a molecular weight of 435.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane is sourced from PubChem (CID 90797903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).