(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid

C24H28N2O4S — CID 10836847

IUPAC(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H28N2O4S/c1-17(2)23(24(27)28)26(16-18-10-6-5-7-11-18)31(29,30)22-15-9-12-19-20(22)13-8-14-21(19)25(3)4/h5-15,17,23H,16H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeySVWOYOJJRPVLBC-QHCPKHFHSA-N
MW440.57 g/mol
LogP4.21
Rot. Bonds8

About (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10836847) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10836847
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H28N2O4S/c1-17(2)23(24(27)28)26(16-18-10-6-5-7-11-18)31(29,30)22-15-9-12-19-20(22)13-8-14-21(19)25(3)4/h5-15,17,23H,16H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeySVWOYOJJRPVLBC-QHCPKHFHSA-N
XLogP4.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid 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

(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2,3-diamino-2-[5-(dimethylamino)naphthalen-1-yl]sulfonylpropanoic acid
CID 67365284
cyclohexanamine;(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 133126825
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
N-benzyl-5-hydroxy-N-methylnaphthalene-1-sulfonamide
CID 10215206
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid
CID 152551518
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 10836847) is (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is SVWOYOJJRPVLBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-17(2)23(24(27)28)26(16-18-10-6-5-7-11-18)31(29,30)22-15-9-12-19-20(22)13-8-14-21(19)25(3)4/h5-15,17,23H,16H2,1-4H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 440.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).