(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid

C16H28N2O6 — CID 95387291

IUPAC(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-13(21)17-8-7-9-18(11(10-17)12(19)20)14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,19,20)/t11-/m0/s1
InChIKeyXAHFFUOHWOKZKG-NSHDSACASA-N
MW344.41 g/mol
LogP2.32
Rot. Bonds1

About (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid

(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (PubChem CID 95387291) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
PubChem CID95387291
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C16H28N2O6/c1-15(2,3)23-13(21)17-8-7-9-18(11(10-17)12(19)20)14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,19,20)/t11-/m0/s1
InChIKeyXAHFFUOHWOKZKG-NSHDSACASA-N
XLogP2.32
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 84709488
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S,3S)-3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176786597
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
4-(2-methylpropanoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 138986876
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-(cyclohexylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 42609004
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The IUPAC name of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (CID 95387291) is (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The InChIKey is XAHFFUOHWOKZKG-NSHDSACASA-N. The full InChI is InChI=1S/C16H28N2O6/c1-15(2,3)23-13(21)17-8-7-9-18(11(10-17)12(19)20)14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 95387291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).