(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid

C17H19NO2S — CID 156702494

IUPAC(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
SMILESC[C@@H](CCC(=O)S)C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C17H19NO2S/c1-12(6-9-16(19)21)17(20)18-11-13-7-8-14-4-2-3-5-15(14)10-13/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyNKNFUMGMMSRSMI-LBPRGKRZSA-N
MW301.41 g/mol
LogP3.33
Rot. Bonds6

About (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid

(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid (PubChem CID 156702494) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid.

Molecular Properties

Compound Name(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
PubChem CID156702494
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid
SMILESC[C@@H](CCC(=O)S)C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C17H19NO2S/c1-12(6-9-16(19)21)17(20)18-11-13-7-8-14-4-2-3-5-15(14)10-13/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyNKNFUMGMMSRSMI-LBPRGKRZSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxybutyl)-3-(naphthalen-2-ylmethyl)urea
CID 111337415
N-[(6-methoxynaphthalen-2-yl)methyl]-2-methylbutanamide
CID 24622689
3-hydroxy-N-(naphthalen-2-ylmethyl)propanamide
CID 115139108
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
CID 97227616
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
N-benzyl-2-naphthalen-2-ylpropanamide
CID 102432446
N-(naphthalen-2-ylmethyl)-2-oxoacetamide
CID 54357597
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
3-methyl-N-(naphthalen-2-ylmethyl)pent-2-enamide
CID 175919699
(3R)-3-N-ethyl-2-N-[(2S)-1-(naphthalen-2-ylmethylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
CID 59763523
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 57391194

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid?
The IUPAC name of (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid (CID 156702494) is (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid.
What is the SMILES notation for (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid?
The canonical SMILES for (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid is C[C@@H](CCC(=O)S)C(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid?
The InChIKey is NKNFUMGMMSRSMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(6-9-16(19)21)17(20)18-11-13-7-8-14-4-2-3-5-15(14)10-13/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,18,20)(H,19,21)/t12-/m0/s1.
What are the key properties of (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid?
(4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid has a molecular weight of 301.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-(naphthalen-2-ylmethylamino)-5-oxopentanethioic S-acid is sourced from PubChem (CID 156702494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).