(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide

C15H22F3N3O2S — CID 142480012

IUPAC(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide
SMILESC/C=S(/C)CCNC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2S/c1-3-24(2)8-7-20-10-13(19)14(22)21-11-5-4-6-12(9-11)23-15(16,17)18/h3-6,9,13,20H,7-8,10,19H2,1-2H3,(H,21,22)/t13-,24?/m1/s1
InChIKeyKWDAFXJIJKEYAV-SGZRZGDHSA-N
MW365.42 g/mol
LogP2.16
Rot. Bonds8

About (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide

(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide (PubChem CID 142480012) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide
PubChem CID142480012
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Name(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide
SMILESC/C=S(/C)CCNC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O2S/c1-3-24(2)8-7-20-10-13(19)14(22)21-11-5-4-6-12(9-11)23-15(16,17)18/h3-6,9,13,20H,7-8,10,19H2,1-2H3,(H,21,22)/t13-,24?/m1/s1
InChIKeyKWDAFXJIJKEYAV-SGZRZGDHSA-N
XLogP2.16
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 135387411
(2R)-2-amino-4,4,4-trifluoro-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 135386298
2-amino-4-methyl-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 24691365
2-amino-4-methoxy-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 62473347
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
2-amino-3-(1,3-thiazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 135387018
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide (CID 142480012) is (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide is C/C=S(/C)CCNC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is KWDAFXJIJKEYAV-SGZRZGDHSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-3-24(2)8-7-20-10-13(19)14(22)21-11-5-4-6-12(9-11)23-15(16,17)18/h3-6,9,13,20H,7-8,10,19H2,1-2H3,(H,21,22)/t13-,24?/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide?
(2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 365.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[(Z)-ethylidene(methyl)-λ4-sulfanyl]ethylamino]-N-[3-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 142480012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).