2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid

C18H21NO4S — CID 119242654

IUPAC2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCCOc1cccc2ccccc12
InChIInChI=1S/C18H21NO4S/c20-17(19-10-12-24-13-18(21)22)9-4-11-23-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8H,4,9-13H2,(H,19,20)(H,21,22)
InChIKeyYJRQMWXAOGMGIW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.93
Rot. Bonds10

About 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid

2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid (PubChem CID 119242654) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
PubChem CID119242654
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCCOc1cccc2ccccc12
InChIInChI=1S/C18H21NO4S/c20-17(19-10-12-24-13-18(21)22)9-4-11-23-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8H,4,9-13H2,(H,19,20)(H,21,22)
InChIKeyYJRQMWXAOGMGIW-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
6-naphthalen-1-yloxyhex-1-en-3-one
CID 134187093
(2S)-2-(4-naphthalen-1-yloxybutanoylamino)propanoic acid
CID 119238607
N-[[4-(dimethylamino)phenyl]methyl]-4-naphthalen-1-yloxybutanamide
CID 46469275
N-[3-(carbamoylamino)phenyl]-4-naphthalen-1-yloxybutanamide
CID 55706773
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]naphthalene-1-carboxamide
CID 108541808
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-naphthalen-1-yloxybutanamide
CID 60514201
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-naphthalen-1-yloxybutanamide
CID 110891752
N-methyl-3-naphthalen-1-yloxypropan-1-amine;oxalic acid
CID 2949357
2-(cyclopropylmethylamino)-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 119738759
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 55889266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid (CID 119242654) is 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCCOc1cccc2ccccc12.
What is the InChIKey of 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid?
The InChIKey is YJRQMWXAOGMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-17(19-10-12-24-13-18(21)22)9-4-11-23-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8H,4,9-13H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid?
2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).