2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid

C19H26N2O4 — CID 138056043

IUPAC2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)(Cc1ccccc1)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C19H26N2O4/c1-19(2,12-14-8-4-3-5-9-14)18(25)20-15-10-6-7-11-21(17(15)24)13-16(22)23/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyQSGWMTSMHPJQED-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.84
Rot. Bonds6

About 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid

2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 138056043) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID138056043
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)(Cc1ccccc1)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C19H26N2O4/c1-19(2,12-14-8-4-3-5-9-14)18(25)20-15-10-6-7-11-21(17(15)24)13-16(22)23/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyQSGWMTSMHPJQED-UHFFFAOYSA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid (CID 138056043) is 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid is CC(C)(Cc1ccccc1)C(=O)NC1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is QSGWMTSMHPJQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,12-14-8-4-3-5-9-14)18(25)20-15-10-6-7-11-21(17(15)24)13-16(22)23/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 138056043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).