(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid

C18H26N2O5S — CID 120968753

IUPAC(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc2CC1
InChIInChI=1S/C18H26N2O5S/c1-12(2)10-17(18(22)23)19-26(24,25)16-5-4-14-6-8-20(13(3)21)9-7-15(14)11-16/h4-5,11-12,17,19H,6-10H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyPQTFBNRHJRUWJE-KRWDZBQOSA-N
MW382.48 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 120968753) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID120968753
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc2CC1
InChIInChI=1S/C18H26N2O5S/c1-12(2)10-17(18(22)23)19-26(24,25)16-5-4-14-6-8-20(13(3)21)9-7-15(14)11-16/h4-5,11-12,17,19H,6-10H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyPQTFBNRHJRUWJE-KRWDZBQOSA-N
XLogP1.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

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(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
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CID 92661618
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid (CID 120968753) is (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid is CC(=O)N1CCc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc2CC1.
What is the InChIKey of (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is PQTFBNRHJRUWJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(2)10-17(18(22)23)19-26(24,25)16-5-4-14-6-8-20(13(3)21)9-7-15(14)11-16/h4-5,11-12,17,19H,6-10H2,1-3H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120968753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).