(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid

C14H24N2O4 — CID 107566655

IUPAC(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-2-5-10(13(17)18)15-14(19)16-8-9-20-12-7-4-3-6-11(12)16/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18)/t10-,11?,12?/m1/s1
InChIKeyHLLKEAJQRNEIDP-VOMCLLRMSA-N
MW284.36 g/mol
LogP1.59
Rot. Bonds4

About (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid

(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid (PubChem CID 107566655) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
PubChem CID107566655
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-2-5-10(13(17)18)15-14(19)16-8-9-20-12-7-4-3-6-11(12)16/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18)/t10-,11?,12?/m1/s1
InChIKeyHLLKEAJQRNEIDP-VOMCLLRMSA-N
XLogP1.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid with MolForge

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Related Compounds

(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
CID 79010113
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
CID 79801133
2-[(2-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 61207647
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
CID 81066248
(2S)-2-[(2-carbamoylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566579
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid (CID 107566655) is (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid is CCC[C@@H](NC(=O)N1CCOC2CCCCC21)C(=O)O.
What is the InChIKey of (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid?
The InChIKey is HLLKEAJQRNEIDP-VOMCLLRMSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-2-5-10(13(17)18)15-14(19)16-8-9-20-12-7-4-3-6-11(12)16/h10-12H,2-9H2,1H3,(H,15,19)(H,17,18)/t10-,11?,12?/m1/s1.
What are the key properties of (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid?
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 107566655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).