(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid

C12H19N3O4 — CID 103197364

IUPAC(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)N1CCCC2C(=O)NCC21)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-2-8(11(17)18)14-12(19)15-5-3-4-7-9(15)6-13-10(7)16/h7-9H,2-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t7?,8-,9?/m0/s1
InChIKeyPKTADONEJQYFQV-MGURRDGZSA-N
MW269.30 g/mol
LogP-0.23
Rot. Bonds3

About (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid

(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid (PubChem CID 103197364) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
PubChem CID103197364
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)N1CCCC2C(=O)NCC21)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-2-8(11(17)18)14-12(19)15-5-3-4-7-9(15)6-13-10(7)16/h7-9H,2-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t7?,8-,9?/m0/s1
InChIKeyPKTADONEJQYFQV-MGURRDGZSA-N
XLogP-0.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
CID 103197292
3-methyl-3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197268
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103197357
N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103197422
2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
CID 103197284
2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 103197401
1-[2-(tert-butylamino)acetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195465
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-(3-amino-4-methylpentanoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195388
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
CID 103196646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid (CID 103197364) is (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid is CC[C@H](NC(=O)N1CCCC2C(=O)NCC21)C(=O)O.
What is the InChIKey of (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid?
The InChIKey is PKTADONEJQYFQV-MGURRDGZSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-8(11(17)18)14-12(19)15-5-3-4-7-9(15)6-13-10(7)16/h7-9H,2-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t7?,8-,9?/m0/s1.
What are the key properties of (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid?
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103197364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).