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

C12H18N2O5 — CID 115560906

IUPAC(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H18N2O5/c15-10(16)4-9(11(17)18)13-12(19)14-5-7-2-1-3-8(7)6-14/h7-9H,1-6H2,(H,13,19)(H,15,16)(H,17,18)/t7?,8?,9-/m0/s1
InChIKeyRMLGYRKZRNDJTP-HACHORDNSA-N
MW270.28 g/mol
LogP0.36
Rot. Bonds4

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

(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid (PubChem CID 115560906) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
PubChem CID115560906
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H18N2O5/c15-10(16)4-9(11(17)18)13-12(19)14-5-7-2-1-3-8(7)6-14/h7-9H,1-6H2,(H,13,19)(H,15,16)(H,17,18)/t7?,8?,9-/m0/s1
InChIKeyRMLGYRKZRNDJTP-HACHORDNSA-N
XLogP0.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
(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
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)pentanoic acid
CID 113335954
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
2-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-[benzyl(methyl)amino]propanoic acid
CID 167896398
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 103942890
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216
(2R)-4-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]butanoic acid
CID 107828807
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
2-[(2-cyclobutylacetyl)amino]butanedioic acid
CID 103162089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid (CID 115560906) is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O.
What is the InChIKey of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid?
The InChIKey is RMLGYRKZRNDJTP-HACHORDNSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-10(16)4-9(11(17)18)13-12(19)14-5-7-2-1-3-8(7)6-14/h7-9H,1-6H2,(H,13,19)(H,15,16)(H,17,18)/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)butanedioic acid?
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid has a molecular weight of 270.28 g/mol, XLogP of 0.36, 4 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)butanedioic acid is sourced from PubChem (CID 115560906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).