(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide

C19H31N3O5S — CID 95344181

IUPAC(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide
SMILESC[C@H](C(=O)NC(=O)NC(C)(C)C)N(C)CCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H31N3O5S/c1-14(17(23)20-18(24)21-19(2,3)4)22(5)11-8-12-27-15-9-7-10-16(13-15)28(6,25)26/h7,9-10,13-14H,8,11-12H2,1-6H3,(H2,20,21,23,24)/t14-/m1/s1
InChIKeyWBMVBNBDBSXJLV-CQSZACIVSA-N
MW413.54 g/mol
LogP1.80
Rot. Bonds8

About (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide

(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide (PubChem CID 95344181) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide
PubChem CID95344181
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide
SMILESC[C@H](C(=O)NC(=O)NC(C)(C)C)N(C)CCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H31N3O5S/c1-14(17(23)20-18(24)21-19(2,3)4)22(5)11-8-12-27-15-9-7-10-16(13-15)28(6,25)26/h7,9-10,13-14H,8,11-12H2,1-6H3,(H2,20,21,23,24)/t14-/m1/s1
InChIKeyWBMVBNBDBSXJLV-CQSZACIVSA-N
XLogP1.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 48941722
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
(2S)-N-(methylcarbamoyl)-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 37115733
N-(tert-butylcarbamoyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 51245206
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
N-tert-butyl-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 51242961
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
N-(ethylcarbamoyl)-2-[3-(4-fluorophenoxy)propyl-methylamino]propanamide
CID 42960410
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
N-(cyclohexylcarbamoyl)-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 46483737

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide?
The IUPAC name of (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide (CID 95344181) is (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide?
The canonical SMILES for (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide is C[C@H](C(=O)NC(=O)NC(C)(C)C)N(C)CCCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide?
The InChIKey is WBMVBNBDBSXJLV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-14(17(23)20-18(24)21-19(2,3)4)22(5)11-8-12-27-15-9-7-10-16(13-15)28(6,25)26/h7,9-10,13-14H,8,11-12H2,1-6H3,(H2,20,21,23,24)/t14-/m1/s1.
What are the key properties of (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide?
(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide has a molecular weight of 413.54 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide is sourced from PubChem (CID 95344181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).