2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid

C14H23N3O4 — CID 61156698

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C1CC2CCCCC2N1)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)6-5-10(14(20)21)17-13(19)11-7-8-3-1-2-4-9(8)16-11/h8-11,16H,1-7H2,(H2,15,18)(H,17,19)(H,20,21)
InChIKeyCEBLRCZNLLMUFH-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.26
Rot. Bonds6

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid (PubChem CID 61156698) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
PubChem CID61156698
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C1CC2CCCCC2N1)C(=O)O
InChIInChI=1S/C14H23N3O4/c15-12(18)6-5-10(14(20)21)17-13(19)11-7-8-3-1-2-4-9(8)16-11/h8-11,16H,1-7H2,(H2,15,18)(H,17,19)(H,20,21)
InChIKeyCEBLRCZNLLMUFH-UHFFFAOYSA-N
XLogP-0.26
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-4-amino-4-oxobutanoic acid
CID 103870283
(2S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-4-amino-4-oxobutanoic acid
CID 103870151
(2R)-5-amino-5-oxo-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoic acid
CID 107830274
(2S)-5-amino-2-(azepane-2-carbonylamino)-5-oxopentanoic acid
CID 64564036
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-cyclopropylacetic acid
CID 62695071
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
(2R)-5-amino-2-[(2-aminocyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 107830206
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
CID 119290976
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-hydroxypropanoic acid
CID 66167372
N-(1-hydroxy-4-methylpentan-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796563
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 115560861

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid (CID 61156698) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C1CC2CCCCC2N1)C(=O)O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
The InChIKey is CEBLRCZNLLMUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c15-12(18)6-5-10(14(20)21)17-13(19)11-7-8-3-1-2-4-9(8)16-11/h8-11,16H,1-7H2,(H2,15,18)(H,17,19)(H,20,21).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid has a molecular weight of 297.36 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 61156698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).