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

C13H21N3O4 — CID 115560861

IUPAC(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4/c14-11(17)5-4-10(12(18)19)15-13(20)16-6-8-2-1-3-9(8)7-16/h8-10H,1-7H2,(H2,14,17)(H,15,20)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyAZNZOTFYVONBGX-RTBKNWGFSA-N
MW283.33 g/mol
LogP0.15
Rot. Bonds5

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

(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid (PubChem CID 115560861) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
PubChem CID115560861
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4/c14-11(17)5-4-10(12(18)19)15-13(20)16-6-8-2-1-3-9(8)7-16/h8-10H,1-7H2,(H2,14,17)(H,15,20)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyAZNZOTFYVONBGX-RTBKNWGFSA-N
XLogP0.15
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 115560943
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
CID 115560906
(2R)-5-amino-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831204
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
(2R)-5-amino-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 104935529
(2S)-5-amino-2-[(4-aminopiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61403013
(2R)-5-amino-2-[(3-aminopiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107830632
(2S)-5-amino-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-5-oxopentanoic acid
CID 104959619
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2R)-5-amino-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 107830532
(2S)-5-amino-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 61196853
(2S)-2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-5-amino-5-oxopentanoic acid
CID 82753203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid (CID 115560861) is (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid is NC(=O)CC[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)-5-amino-5-oxopentanoic acid?
The InChIKey is AZNZOTFYVONBGX-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H21N3O4/c14-11(17)5-4-10(12(18)19)15-13(20)16-6-8-2-1-3-9(8)7-16/h8-10H,1-7H2,(H2,14,17)(H,15,20)(H,18,19)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.15, 5 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)-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 115560861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).