2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid

C14H20N2O5 — CID 70272182

IUPAC2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C=CC=CN(CC(=O)O)C1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)15(4)10-7-5-6-8-16(12(10)19)9-11(17)18/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyDYMNLKDMIOSHLW-JTQLQIEISA-N
MW296.32 g/mol
LogP1.22
Rot. Bonds3

About 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid

2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid (PubChem CID 70272182) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid
PubChem CID70272182
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H]1C=CC=CN(CC(=O)O)C1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)15(4)10-7-5-6-8-16(12(10)19)9-11(17)18/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyDYMNLKDMIOSHLW-JTQLQIEISA-N
XLogP1.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid with MolForge

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Related Compounds

2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
ethyl 2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidin-1-yl]acetate
CID 135312242
tert-butyl N-methyl-N-[(1R)-4-oxocyclohept-2-en-1-yl]carbamate
CID 134859250
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566406
tert-butyl N-methyl-N-phenylcarbamate;chloro(diethyl)alumane
CID 174369675
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
(2S)-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67774991

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid (CID 70272182) is 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid is CN(C(=O)OC(C)(C)C)[C@H]1C=CC=CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid?
The InChIKey is DYMNLKDMIOSHLW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)15(4)10-7-5-6-8-16(12(10)19)9-11(17)18/h5-8,10H,9H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid?
2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid has a molecular weight of 296.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-3H-azepin-1-yl]acetic acid is sourced from PubChem (CID 70272182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).