(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid

C15H15NO4S — CID 54439780

IUPAC(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
SMILESN[C@@H](CC(Sc1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIInChI=1S/C15H15NO4S/c16-12(14(17)18)8-13(15(19)20)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H,8,16H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyWNGXGVNWEYICMQ-UEWDXFNNSA-N
MW305.36 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid

(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid (PubChem CID 54439780) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
PubChem CID54439780
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
SMILESN[C@@H](CC(Sc1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIInChI=1S/C15H15NO4S/c16-12(14(17)18)8-13(15(19)20)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H,8,16H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyWNGXGVNWEYICMQ-UEWDXFNNSA-N
XLogP2.19
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
CID 67898122
methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
CID 19877603
(2S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxobutanoic acid
CID 137349191
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611
2-amino-3-(2-naphthalen-2-yloxyethylsulfanyl)propanoic acid
CID 43427140
2-amino-3-(naphthalen-2-ylmethylamino)propanoic acid
CID 115240733
3-amino-2-naphthalen-2-ylsulfanylbutan-1-ol
CID 64898105
2-naphthalen-2-ylsulfanyl-1-phenylpropan-1-one
CID 43411864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid?
The IUPAC name of (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid (CID 54439780) is (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid is N[C@@H](CC(Sc1ccc2ccccc2c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid?
The InChIKey is WNGXGVNWEYICMQ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H15NO4S/c16-12(14(17)18)8-13(15(19)20)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-13H,8,16H2,(H,17,18)(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid?
(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid has a molecular weight of 305.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid is sourced from PubChem (CID 54439780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).