2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid

C18H30N2O5 — CID 67865969

IUPAC2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid
SMILESCCC[C@H](NC1CCC2CCCC2N(CC(=O)O)C1=O)C(=O)OCC
InChIInChI=1S/C18H30N2O5/c1-3-6-14(18(24)25-4-2)19-13-10-9-12-7-5-8-15(12)20(17(13)23)11-16(21)22/h12-15,19H,3-11H2,1-2H3,(H,21,22)/t12?,13?,14-,15?/m0/s1
InChIKeyUGWPIAFLLDHTCO-YFXXHVASSA-N
MW354.45 g/mol
LogP1.55
Rot. Bonds8

About 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid

2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid (PubChem CID 67865969) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid
PubChem CID67865969
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid
SMILESCCC[C@H](NC1CCC2CCCC2N(CC(=O)O)C1=O)C(=O)OCC
InChIInChI=1S/C18H30N2O5/c1-3-6-14(18(24)25-4-2)19-13-10-9-12-7-5-8-15(12)20(17(13)23)11-16(21)22/h12-15,19H,3-11H2,1-2H3,(H,21,22)/t12?,13?,14-,15?/m0/s1
InChIKeyUGWPIAFLLDHTCO-YFXXHVASSA-N
XLogP1.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[[(3S,8aR)-1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]pentanoic acid
CID 18634390
ethyl (2S)-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoate
CID 67866234
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554439
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
ethyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(cyclopropylamino)butanoate
CID 115561433

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid (CID 67865969) is 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid is CCC[C@H](NC1CCC2CCCC2N(CC(=O)O)C1=O)C(=O)OCC.
What is the InChIKey of 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid?
The InChIKey is UGWPIAFLLDHTCO-YFXXHVASSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-3-6-14(18(24)25-4-2)19-13-10-9-12-7-5-8-15(12)20(17(13)23)11-16(21)22/h12-15,19H,3-11H2,1-2H3,(H,21,22)/t12?,13?,14-,15?/m0/s1.
What are the key properties of 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid?
2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-1-yl]acetic acid is sourced from PubChem (CID 67865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).