7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid

C19H27NO3S — CID 19789943

IUPAC7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1(CS)CCc2ccccc2C1
InChIInChI=1S/C19H27NO3S/c21-17(22)9-3-1-2-6-12-20-18(23)19(14-24)11-10-15-7-4-5-8-16(15)13-19/h4-5,7-8,24H,1-3,6,9-14H2,(H,20,23)(H,21,22)
InChIKeyDYGXRRYDCDLZTH-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.24
Rot. Bonds9

About 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid

7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid (PubChem CID 19789943) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid
PubChem CID19789943
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)C1(CS)CCc2ccccc2C1
InChIInChI=1S/C19H27NO3S/c21-17(22)9-3-1-2-6-12-20-18(23)19(14-24)11-10-15-7-4-5-8-16(15)13-19/h4-5,7-8,24H,1-3,6,9-14H2,(H,20,23)(H,21,22)
InChIKeyDYGXRRYDCDLZTH-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid (CID 19789943) is 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)C1(CS)CCc2ccccc2C1.
What is the InChIKey of 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid?
The InChIKey is DYGXRRYDCDLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-17(22)9-3-1-2-6-12-20-18(23)19(14-24)11-10-15-7-4-5-8-16(15)13-19/h4-5,7-8,24H,1-3,6,9-14H2,(H,20,23)(H,21,22).
What are the key properties of 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid?
7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid has a molecular weight of 349.50 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(sulfanylmethyl)-3,4-dihydro-1H-naphthalene-2-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 19789943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).