(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid

C15H27N3O3 — CID 63155222

IUPAC(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-3-11(2)13(14(19)20)16-15(21)18-9-5-8-17-7-4-6-12(17)10-18/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t11-,12?,13-/m0/s1
InChIKeySQTQEDMBXNRKQG-RXTYADHFSA-N
MW297.40 g/mol
LogP1.37
Rot. Bonds4

About (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid

(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid (PubChem CID 63155222) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
PubChem CID63155222
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-3-11(2)13(14(19)20)16-15(21)18-9-5-8-17-7-4-6-12(17)10-18/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t11-,12?,13-/m0/s1
InChIKeySQTQEDMBXNRKQG-RXTYADHFSA-N
XLogP1.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-methoxypiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 102963015
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
CID 63154911
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61402964
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
CID 104921445
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid (CID 63155222) is (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CCCN2CCCC2C1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid?
The InChIKey is SQTQEDMBXNRKQG-RXTYADHFSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-3-11(2)13(14(19)20)16-15(21)18-9-5-8-17-7-4-6-12(17)10-18/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t11-,12?,13-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid?
(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 63155222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).