(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid

C18H23NO4S — CID 69327964

IUPAC(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccccc2c1)S(C)(=O)=O
InChIInChI=1S/C18H23NO4S/c1-13(2)10-17(18(20)21)19(24(3,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyPMOZIHASWRRFLL-KRWDZBQOSA-N
MW349.45 g/mol
LogP3.10
Rot. Bonds7

About (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid

(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid (PubChem CID 69327964) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid
PubChem CID69327964
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccccc2c1)S(C)(=O)=O
InChIInChI=1S/C18H23NO4S/c1-13(2)10-17(18(20)21)19(24(3,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyPMOZIHASWRRFLL-KRWDZBQOSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid (CID 69327964) is (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid is CC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccccc2c1)S(C)(=O)=O.
What is the InChIKey of (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid?
The InChIKey is PMOZIHASWRRFLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13(2)10-17(18(20)21)19(24(3,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid?
(2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid has a molecular weight of 349.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methylsulfonyl(naphthalen-2-ylmethyl)amino]pentanoic acid is sourced from PubChem (CID 69327964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).