2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid

C18H27N3O7S — CID 91137740

IUPAC2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
SMILESCCCC(=O)NCc1ccc(N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O7S/c1-5-6-15(22)19-11-13-7-9-14(10-8-13)21(12-16(23)24)29(26,27)20-17(25)28-18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyNISWNPUQOVOINS-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.76
Rot. Bonds9

About 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid

2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid (PubChem CID 91137740) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
PubChem CID91137740
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
SMILESCCCC(=O)NCc1ccc(N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O7S/c1-5-6-15(22)19-11-13-7-9-14(10-8-13)21(12-16(23)24)29(26,27)20-17(25)28-18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyNISWNPUQOVOINS-UHFFFAOYSA-N
XLogP1.76
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate
CID 154455920
2-[5-bromo-2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
CID 90774089
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
CID 8948657
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
CID 10896875
N-benzyl-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142800
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The IUPAC name of 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid (CID 91137740) is 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The canonical SMILES for 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid is CCCC(=O)NCc1ccc(N(CC(=O)O)S(=O)(=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
The InChIKey is NISWNPUQOVOINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-5-6-15(22)19-11-13-7-9-14(10-8-13)21(12-16(23)24)29(26,27)20-17(25)28-18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid?
2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid is sourced from PubChem (CID 91137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).