(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid

C20H18O2S — CID 124637826

IUPAC(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
SMILESO=C(O)C[C@H](CSc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H18O2S/c21-20(22)13-18(15-6-2-1-3-7-15)14-23-19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1
InChIKeyMTTMDNUWZITMPP-GOSISDBHSA-N
MW322.43 g/mol
LogP5.19
Rot. Bonds6

About (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid

(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid (PubChem CID 124637826) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
PubChem CID124637826
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
SMILESO=C(O)C[C@H](CSc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H18O2S/c21-20(22)13-18(15-6-2-1-3-7-15)14-23-19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1
InChIKeyMTTMDNUWZITMPP-GOSISDBHSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
5-naphthalen-2-yl-3-phenylhex-5-enoic acid
CID 89077119
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
2-amino-3-naphthalen-2-ylsulfanylpropan-1-ol
CID 64807456
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid
CID 154287678
ethane;3-phenylpentanoic acid
CID 142147200

Frequently Asked Questions

What is the IUPAC name of (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid?
The IUPAC name of (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid (CID 124637826) is (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid.
What is the SMILES notation for (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid?
The canonical SMILES for (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid is O=C(O)C[C@H](CSc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid?
The InChIKey is MTTMDNUWZITMPP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18O2S/c21-20(22)13-18(15-6-2-1-3-7-15)14-23-19-11-10-16-8-4-5-9-17(16)12-19/h1-12,18H,13-14H2,(H,21,22)/t18-/m1/s1.
What are the key properties of (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid?
(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid has a molecular weight of 322.43 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid is sourced from PubChem (CID 124637826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).