2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid

C16H21NO3S — CID 119242345

IUPAC2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCC1(C(=O)NCCSCC(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H21NO3S/c1-16(15(20)17-9-10-21-11-14(18)19)8-4-6-12-5-2-3-7-13(12)16/h2-3,5,7H,4,6,8-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyJNSOOCWQCKVUFG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.21
Rot. Bonds6

About 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242345) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242345
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCC1(C(=O)NCCSCC(=O)O)CCCc2ccccc21
InChIInChI=1S/C16H21NO3S/c1-16(15(20)17-9-10-21-11-14(18)19)8-4-6-12-5-2-3-7-13(12)16/h2-3,5,7H,4,6,8-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyJNSOOCWQCKVUFG-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[3-(methylamino)propyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 119429829
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
N-[2-(2-hydroxyethyl)pentyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 111662301
N-[(3-acetamidophenyl)methyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 51132935
2-[3-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 119224830
2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119226811
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 154875797
1-methyl-N-pyrrolidin-3-yl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 119449830
2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242729
(1R)-N-hydroxy-1-methyl-2,3-dihydroindene-1-carboxamide
CID 129027598
1-[(1S)-1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-4-carboxylic acid
CID 124698143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242345) is 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid is CC1(C(=O)NCCSCC(=O)O)CCCc2ccccc21.
What is the InChIKey of 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is JNSOOCWQCKVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(15(20)17-9-10-21-11-14(18)19)8-4-6-12-5-2-3-7-13(12)16/h2-3,5,7H,4,6,8-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 307.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).