(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid

C16H21NO3S — CID 107126374

IUPAC(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h2-5,13-14H,6-10H2,1H3,(H,17,18)(H,19,20)/t13?,14-/m1/s1
InChIKeySGNQKYFFKLVWEX-ARLHGKGLSA-N
MW307.42 g/mol
LogP2.11
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid (PubChem CID 107126374) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
PubChem CID107126374
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h2-5,13-14H,6-10H2,1H3,(H,17,18)(H,19,20)/t13?,14-/m1/s1
InChIKeySGNQKYFFKLVWEX-ARLHGKGLSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
2-(2,3-dihydro-1H-indene-2-carbonylamino)butanedioic acid
CID 106892454
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
4-methyl-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 107126365
N-(5-aminopentan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127829
N-(1-aminopentan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127262
N'-methyl-5-oxo-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)hexanediamide
CID 175838667
(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
CID 106892384
(2S)-2-[[(3R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845020

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid (CID 107126374) is (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid is CSCC[C@@H](NC(=O)C1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
The InChIKey is SGNQKYFFKLVWEX-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h2-5,13-14H,6-10H2,1H3,(H,17,18)(H,19,20)/t13?,14-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 107126374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).