(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid

C22H28N2O5S — CID 164623747

IUPAC(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCOCCOc1ccc(-c2ccc(SCCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cn1
InChIInChI=1S/C22H28N2O5S/c1-15(2)21(22(26)27)24-19(25)10-13-30-18-7-4-16(5-8-18)17-6-9-20(23-14-17)29-12-11-28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1
InChIKeyPHVQRCQLDJVRSJ-NRFANRHFSA-N
MW432.54 g/mol
LogP3.48
Rot. Bonds12

About (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid

(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid (PubChem CID 164623747) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid
PubChem CID164623747
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCOCCOc1ccc(-c2ccc(SCCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cn1
InChIInChI=1S/C22H28N2O5S/c1-15(2)21(22(26)27)24-19(25)10-13-30-18-7-4-16(5-8-18)17-6-9-20(23-14-17)29-12-11-28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1
InChIKeyPHVQRCQLDJVRSJ-NRFANRHFSA-N
XLogP3.48
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82043220
1-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylpropan-1-ol
CID 15067080

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid (CID 164623747) is (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid is COCCOc1ccc(-c2ccc(SCCC(=O)N[C@H](C(=O)O)C(C)C)cc2)cn1.
What is the InChIKey of (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid?
The InChIKey is PHVQRCQLDJVRSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15(2)21(22(26)27)24-19(25)10-13-30-18-7-4-16(5-8-18)17-6-9-20(23-14-17)29-12-11-28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid has a molecular weight of 432.54 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]sulfanylpropanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 164623747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).