3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid

C32H35N3O5S — CID 21070302

IUPAC3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESCCN(C)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H35N3O5S/c1-3-35(2)22-24-15-13-23(14-16-24)19-30(32(37)38)33-31(36)21-29(26-10-5-4-6-11-26)34-41(39,40)28-18-17-25-9-7-8-12-27(25)20-28/h4-18,20,29-30,34H,3,19,21-22H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyNBEILNWMVLXJDA-UHFFFAOYSA-N
MW573.72 g/mol
LogP4.51
Rot. Bonds13

About 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid

3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 21070302) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID21070302
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC Name3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESCCN(C)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H35N3O5S/c1-3-35(2)22-24-15-13-23(14-16-24)19-30(32(37)38)33-31(36)21-29(26-10-5-4-6-11-26)34-41(39,40)28-18-17-25-9-7-8-12-27(25)20-28/h4-18,20,29-30,34H,3,19,21-22H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyNBEILNWMVLXJDA-UHFFFAOYSA-N
XLogP4.51
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 21070335
N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 69332756
N-[1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]propan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 20701112
2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
CID 21070197
N-(2-hydroxy-1-phenylethyl)naphthalene-2-sulfonamide
CID 3557197
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide
CID 90889155
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
(2S)-2-(naphthalen-2-ylsulfonylamino)-2-phenylacetamide
CID 51472155
N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68929010
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68928983
(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 1083656

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid (CID 21070302) is 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid is CCN(C)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is NBEILNWMVLXJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-3-35(2)22-24-15-13-23(14-16-24)19-30(32(37)38)33-31(36)21-29(26-10-5-4-6-11-26)34-41(39,40)28-18-17-25-9-7-8-12-27(25)20-28/h4-18,20,29-30,34H,3,19,21-22H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid?
3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 573.72 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 21070302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).