(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid

C17H22N2O3 — CID 70436552

IUPAC(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C17H22N2O3/c20-16(14-10-12-7-4-8-13(12)18-14)19-15(17(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-15,18H,4,7-10H2,(H,19,20)(H,21,22)/t12-,13-,14-,15-/m0/s1
InChIKeyIEEXKCCQYJWCCG-AJNGGQMLSA-N
MW302.37 g/mol
LogP1.33
Rot. Bonds5

About (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 70436552) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID70436552
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C17H22N2O3/c20-16(14-10-12-7-4-8-13(12)18-14)19-15(17(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-15,18H,4,7-10H2,(H,19,20)(H,21,22)/t12-,13-,14-,15-/m0/s1
InChIKeyIEEXKCCQYJWCCG-AJNGGQMLSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
CID 119290976
N-(1-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119313533
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 61156698
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11495452
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
N-[1-(furan-2-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43705208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid (CID 70436552) is (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is IEEXKCCQYJWCCG-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(14-10-12-7-4-8-13(12)18-14)19-15(17(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-15,18H,4,7-10H2,(H,19,20)(H,21,22)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).