(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide

C20H25N3O5S — CID 155559842

IUPAC(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C20H25N3O5S/c1-14(2)11-18(21)20(25)23-29(26,27)17-10-6-7-15(12-17)22-19(24)13-28-16-8-4-3-5-9-16/h3-10,12,14,18H,11,13,21H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyDTQYWZRFCXULRI-SFHVURJKSA-N
MW419.50 g/mol
LogP1.88
Rot. Bonds9

About (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide

(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide (PubChem CID 155559842) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide
PubChem CID155559842
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C20H25N3O5S/c1-14(2)11-18(21)20(25)23-29(26,27)17-10-6-7-15(12-17)22-19(24)13-28-16-8-4-3-5-9-16/h3-10,12,14,18H,11,13,21H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyDTQYWZRFCXULRI-SFHVURJKSA-N
XLogP1.88
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3-phenylbenzamide
CID 164614393
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 164625109
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 164618952
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)benzamide
CID 164610189
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 26592931
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 26593129
2-amino-4-methyl-N-(4-phenylphenyl)sulfonylpentanamide
CID 145138135
N-(3-methylsulfonylphenyl)-2-(4-phenylphenoxy)acetamide
CID 9137794
(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride
CID 119750862
N-(3-methylsulfonylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9137878
(2R)-2-amino-4-methyl-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 39378942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide (CID 155559842) is (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide is CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide?
The InChIKey is DTQYWZRFCXULRI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14(2)11-18(21)20(25)23-29(26,27)17-10-6-7-15(12-17)22-19(24)13-28-16-8-4-3-5-9-16/h3-10,12,14,18H,11,13,21H2,1-2H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide?
(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide has a molecular weight of 419.50 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide is sourced from PubChem (CID 155559842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).