4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C19H22N2O4S — CID 102881356

IUPAC4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1cncc(CSCCC(NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H22N2O4S/c1-14-9-16(11-20-10-14)13-26-8-7-17(18(22)23)21-19(24)25-12-15-5-3-2-4-6-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyUCWNZQIZVNGFLF-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.39
Rot. Bonds9

About 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 102881356) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID102881356
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1cncc(CSCCC(NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C19H22N2O4S/c1-14-9-16(11-20-10-14)13-26-8-7-17(18(22)23)21-19(24)25-12-15-5-3-2-4-6-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyUCWNZQIZVNGFLF-UHFFFAOYSA-N
XLogP3.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103002945
4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113358085
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 102881356) is 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is Cc1cncc(CSCCC(NC(=O)OCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is UCWNZQIZVNGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-9-16(11-20-10-14)13-26-8-7-17(18(22)23)21-19(24)25-12-15-5-3-2-4-6-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 374.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 102881356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).