(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C18H21N3O3 — CID 164631872

IUPAC(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(CCc1cn[nH]c1)NC[C@H]1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H21N3O3/c22-17(7-4-12-9-20-21-10-12)19-11-15-3-1-2-13-5-6-14(18(23)24)8-16(13)15/h5-6,8-10,15H,1-4,7,11H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1
InChIKeyOTGUMUDTWPHYBS-OAHLLOKOSA-N
MW327.38 g/mol
LogP2.28
Rot. Bonds6

About (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 164631872) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID164631872
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(CCc1cn[nH]c1)NC[C@H]1CCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H21N3O3/c22-17(7-4-12-9-20-21-10-12)19-11-15-3-1-2-13-5-6-14(18(23)24)8-16(13)15/h5-6,8-10,15H,1-4,7,11H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1
InChIKeyOTGUMUDTWPHYBS-OAHLLOKOSA-N
XLogP2.28
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 164631872) is (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(CCc1cn[nH]c1)NC[C@H]1CCCc2ccc(C(=O)O)cc21.
What is the InChIKey of (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is OTGUMUDTWPHYBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(7-4-12-9-20-21-10-12)19-11-15-3-1-2-13-5-6-14(18(23)24)8-16(13)15/h5-6,8-10,15H,1-4,7,11H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1.
What are the key properties of (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 164631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).