methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate

C19H22N2O3SSe — CID 18604982

IUPACmethyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate
SMILESCOC(=O)[C@H](N)C(C)(C)S[Se]c1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H22N2O3SSe/c1-19(2,16(20)18(23)24-3)25-26-15-12-8-7-11-14(15)17(22)21-13-9-5-4-6-10-13/h4-12,16H,20H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyJEMACMHTMXLPSA-INIZCTEOSA-N
MW437.42 g/mol
LogP2.20
Rot. Bonds7

About methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate

methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate (PubChem CID 18604982) has the molecular formula C19H22N2O3SSe and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate
PubChem CID18604982
Molecular FormulaC19H22N2O3SSe
Molecular Weight437.42 g/mol
Exact Mass438.05
IUPAC Namemethyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate
SMILESCOC(=O)[C@H](N)C(C)(C)S[Se]c1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H22N2O3SSe/c1-19(2,16(20)18(23)24-3)25-26-15-12-8-7-11-14(15)17(22)21-13-9-5-4-6-10-13/h4-12,16H,20H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyJEMACMHTMXLPSA-INIZCTEOSA-N
XLogP2.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid
CID 18604970
(2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoic acid
CID 18604983
ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride
CID 53239430
N-phenyl-2-[2-(phenylcarbamoyl)phenyl]selanyloxyselanylbenzamide
CID 139266638
2-hydroperoxyselanyl-N-phenylbenzamide
CID 101103124
trimethyl-[2-(phenylcarbamoyl)phenyl]phosphanium
CID 102451163
2-hydrazinyl-N-phenylbenzamide
CID 12569370
2-hydroxy-N-phenylbenzamide;methyl 2,2-bis(4-hydroxyphenyl)acetate
CID 67727277
2-methyl-N-phenyl-2-propan-2-yloxypropanamide
CID 177401592
2-tert-butylsulfinyl-N-phenylbenzamide
CID 18629996
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
CID 164666940
CID 164666940

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate (CID 18604982) is methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate is COC(=O)[C@H](N)C(C)(C)S[Se]c1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate?
The InChIKey is JEMACMHTMXLPSA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3SSe/c1-19(2,16(20)18(23)24-3)25-26-15-12-8-7-11-14(15)17(22)21-13-9-5-4-6-10-13/h4-12,16H,20H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate?
methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate has a molecular weight of 437.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate is sourced from PubChem (CID 18604982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).