4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C18H23N3O4S — CID 103002945

IUPAC4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCn1cc(CCSCCC(NC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C18H23N3O4S/c1-21-12-15(11-19-21)7-9-26-10-8-16(17(22)23)20-18(24)25-13-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10,13H2,1H3,(H,20,24)(H,22,23)
InChIKeyYZDRBFPQDLIATN-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.47
Rot. Bonds10

About 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103002945) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103002945
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCn1cc(CCSCCC(NC(=O)OCc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C18H23N3O4S/c1-21-12-15(11-19-21)7-9-26-10-8-16(17(22)23)20-18(24)25-13-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10,13H2,1H3,(H,20,24)(H,22,23)
InChIKeyYZDRBFPQDLIATN-UHFFFAOYSA-N
XLogP2.47
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.47
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

4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 102881356
4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103180018
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103002945) is 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is Cn1cc(CCSCCC(NC(=O)OCc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is YZDRBFPQDLIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-21-12-15(11-19-21)7-9-26-10-8-16(17(22)23)20-18(24)25-13-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10,13H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 377.47 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103002945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).