(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid

C22H23NO4S — CID 10810829

IUPAC(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H23NO4S/c1-16(2)21(22(24)25)23(15-17-9-4-3-5-10-17)28(26,27)20-14-8-12-18-11-6-7-13-19(18)20/h3-14,16,21H,15H2,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyFATZPIVHKUHQEK-NRFANRHFSA-N
MW397.50 g/mol
LogP4.14
Rot. Bonds7

About (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid

(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid (PubChem CID 10810829) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
PubChem CID10810829
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H23NO4S/c1-16(2)21(22(24)25)23(15-17-9-4-3-5-10-17)28(26,27)20-14-8-12-18-11-6-7-13-19(18)20/h3-14,16,21H,15H2,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyFATZPIVHKUHQEK-NRFANRHFSA-N
XLogP4.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 10836847
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
CID 115684041
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
N-methyl-N-propan-2-ylnaphthalene-1-sulfonamide
CID 21131549
N-(2-hydroxypropyl)-N-methylnaphthalene-1-sulfonamide
CID 115902788
N-ethyl-N-[(1S)-1-phenylethyl]naphthalene-1-sulfonamide
CID 134821387
2-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 114533581
N-benzyl-2-[butan-2-yl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032302
N-(2-bromoethyl)-N-propan-2-ylnaphthalene-1-sulfonamide
CID 114795644
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid (CID 10810829) is (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid?
The InChIKey is FATZPIVHKUHQEK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-16(2)21(22(24)25)23(15-17-9-4-3-5-10-17)28(26,27)20-14-8-12-18-11-6-7-13-19(18)20/h3-14,16,21H,15H2,1-2H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid?
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 10810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).