4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C19H26N2O5S — CID 164635924

IUPAC4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESNC(=O)C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1
InChIInChI=1S/C19H26N2O5S/c20-18(22)10-13-4-3-8-21(9-7-13)27(25,26)17-12-15(19(23)24)11-14-5-1-2-6-16(14)17/h11-13H,1-10H2,(H2,20,22)(H,23,24)/t13-/m0/s1
InChIKeyNCUGVVPJAHHKEE-ZDUSSCGKSA-N
MW394.49 g/mol
LogP1.93
Rot. Bonds5

About 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 164635924) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID164635924
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESNC(=O)C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1
InChIInChI=1S/C19H26N2O5S/c20-18(22)10-13-4-3-8-21(9-7-13)27(25,26)17-12-15(19(23)24)11-14-5-1-2-6-16(14)17/h11-13H,1-10H2,(H2,20,22)(H,23,24)/t13-/m0/s1
InChIKeyNCUGVVPJAHHKEE-ZDUSSCGKSA-N
XLogP1.93
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 164635924) is 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is NC(=O)C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1.
What is the InChIKey of 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is NCUGVVPJAHHKEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O5S/c20-18(22)10-13-4-3-8-21(9-7-13)27(25,26)17-12-15(19(23)24)11-14-5-1-2-6-16(14)17/h11-13H,1-10H2,(H2,20,22)(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2-amino-2-oxoethyl)azepan-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 164635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).