(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid

C11H18N2O4 — CID 115560817

IUPAC(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H18N2O4/c14-6-9(10(15)16)12-11(17)13-4-7-2-1-3-8(7)5-13/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7?,8?,9-/m0/s1
InChIKeyCAVJKSOJASBSPJ-HACHORDNSA-N
MW242.27 g/mol
LogP-0.13
Rot. Bonds3

About (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid

(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 115560817) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
PubChem CID115560817
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H18N2O4/c14-6-9(10(15)16)12-11(17)13-4-7-2-1-3-8(7)5-13/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7?,8?,9-/m0/s1
InChIKeyCAVJKSOJASBSPJ-HACHORDNSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
CID 115560906
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 115560861
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 115560943
3-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61439141
(2S)-2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 104959540
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
(2R)-4-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]butanoic acid
CID 107828807
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid
CID 115560898
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid (CID 115560817) is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NC(=O)N1CC2CCCC2C1.
What is the InChIKey of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is CAVJKSOJASBSPJ-HACHORDNSA-N. The full InChI is InChI=1S/C11H18N2O4/c14-6-9(10(15)16)12-11(17)13-4-7-2-1-3-8(7)5-13/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid?
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 115560817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).