N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide

C22H29N3O5S — CID 122185772

IUPACN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-3-13-25(14-4-2)31(29,30)19-11-7-17(8-12-19)22(28)24-20(21(23)27)15-16-5-9-18(26)10-6-16/h5-12,20,26H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t20-/m0/s1
InChIKeyIHBUAAQQJUSJBO-FQEVSTJZSA-N
MW447.56 g/mol
LogP2.03
Rot. Bonds11

About N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 122185772) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide
PubChem CID122185772
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C22H29N3O5S/c1-3-13-25(14-4-2)31(29,30)19-11-7-17(8-12-19)22(28)24-20(21(23)27)15-16-5-9-18(26)10-6-16/h5-12,20,26H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t20-/m0/s1
InChIKeyIHBUAAQQJUSJBO-FQEVSTJZSA-N
XLogP2.03
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide (CID 122185772) is N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is IHBUAAQQJUSJBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-3-13-25(14-4-2)31(29,30)19-11-7-17(8-12-19)22(28)24-20(21(23)27)15-16-5-9-18(26)10-6-16/h5-12,20,26H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 122185772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).