2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid

C17H24N2O4 — CID 167730556

IUPAC2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,15(20)21)19-10-6-9-18(11-12-19)16(22)23-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyZAZJUMJXRKDOBP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.19
Rot. Bonds4

About 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid

2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid (PubChem CID 167730556) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
PubChem CID167730556
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
SMILESCC(C)(C(=O)O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O4/c1-17(2,15(20)21)19-10-6-9-18(11-12-19)16(22)23-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyZAZJUMJXRKDOBP-UHFFFAOYSA-N
XLogP2.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid (CID 167730556) is 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid is CC(C)(C(=O)O)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid?
The InChIKey is ZAZJUMJXRKDOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,15(20)21)19-10-6-9-18(11-12-19)16(22)23-13-14-7-4-3-5-8-14/h3-5,7-8H,6,9-13H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid?
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid is sourced from PubChem (CID 167730556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).