[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

C16H20BrN3O7S — CID 55458128

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCC(OC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H20BrN3O7S/c1-9(14(22)19-16(24)18-11-4-5-11)27-15(23)13(8-21)20-28(25,26)12-6-2-10(17)3-7-12/h2-3,6-7,9,11,13,20-21H,4-5,8H2,1H3,(H2,18,19,22,24)
InChIKeyBGCWOWZSJRXCQY-UHFFFAOYSA-N
MW478.32 g/mol
LogP0.01
Rot. Bonds8

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 55458128) has the molecular formula C16H20BrN3O7S and a molecular weight of 478.32 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID55458128
Molecular FormulaC16H20BrN3O7S
Molecular Weight478.32 g/mol
Exact Mass477.02
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCC(OC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H20BrN3O7S/c1-9(14(22)19-16(24)18-11-4-5-11)27-15(23)13(8-21)20-28(25,26)12-6-2-10(17)3-7-12/h2-3,6-7,9,11,13,20-21H,4-5,8H2,1H3,(H2,18,19,22,24)
InChIKeyBGCWOWZSJRXCQY-UHFFFAOYSA-N
XLogP0.01
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)sulfonylamino]-N-cyclopropylpropanamide
CID 5025044
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323799
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 25464286
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169393
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentylpropanamide
CID 40746707
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754794
(2S)-2-(4-bromophenoxy)-N-(cyclohexylcarbamoyl)propanamide
CID 7815645
2-[(4-bromophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 2955440
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 55314658
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (CID 55458128) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is CC(OC(=O)C(CO)NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is BGCWOWZSJRXCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O7S/c1-9(14(22)19-16(24)18-11-4-5-11)27-15(23)13(8-21)20-28(25,26)12-6-2-10(17)3-7-12/h2-3,6-7,9,11,13,20-21H,4-5,8H2,1H3,(H2,18,19,22,24).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 478.32 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 55458128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).