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

C21H28N2O5 — CID 67865885

IUPAC(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)C(N[C@@H](CCc2ccccc2)C(=O)O)CCC2CCCC21
InChIInChI=1S/C21H28N2O5/c24-19(25)13-23-18-8-4-7-15(18)10-12-16(20(23)26)22-17(21(27)28)11-9-14-5-2-1-3-6-14/h1-3,5-6,15-18,22H,4,7-13H2,(H,24,25)(H,27,28)/t15?,16?,17-,18?/m0/s1
InChIKeyWHXQZBMNUGWEEY-DFQJWARBSA-N
MW388.46 g/mol
LogP1.91
Rot. Bonds8

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

(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 67865885) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID67865885
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1C(=O)C(N[C@@H](CCc2ccccc2)C(=O)O)CCC2CCCC21
InChIInChI=1S/C21H28N2O5/c24-19(25)13-23-18-8-4-7-15(18)10-12-16(20(23)26)22-17(21(27)28)11-9-14-5-2-1-3-6-14/h1-3,5-6,15-18,22H,4,7-13H2,(H,24,25)(H,27,28)/t15?,16?,17-,18?/m0/s1
InChIKeyWHXQZBMNUGWEEY-DFQJWARBSA-N
XLogP1.91
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic 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
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
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 70453811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (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) is (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CN1C(=O)C(N[C@@H](CCc2ccccc2)C(=O)O)CCC2CCCC21.
What is the InChIKey of (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is WHXQZBMNUGWEEY-DFQJWARBSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-19(25)13-23-18-8-4-7-15(18)10-12-16(20(23)26)22-17(21(27)28)11-9-14-5-2-1-3-6-14/h1-3,5-6,15-18,22H,4,7-13H2,(H,24,25)(H,27,28)/t15?,16?,17-,18?/m0/s1.
What are the key properties of (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 388.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 67865885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).