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

C12H20N2O4 — CID 78974785

IUPAC(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(11(15)16)13-12(17)14-6-7-18-10-5-3-2-4-9(10)14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)/t8-,9?,10?/m1/s1
InChIKeyRLVJMAZNMHEXGJ-XNWIYYODSA-N
MW256.30 g/mol
LogP0.81
Rot. Bonds2

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

(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid (PubChem CID 78974785) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
PubChem CID78974785
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(11(15)16)13-12(17)14-6-7-18-10-5-3-2-4-9(10)14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)/t8-,9?,10?/m1/s1
InChIKeyRLVJMAZNMHEXGJ-XNWIYYODSA-N
XLogP0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.81
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)propanoic acid with MolForge

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Related Compounds

(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
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
CID 79801133
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
CID 81066248
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116683179
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
CID 115590645
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427

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)propanoic acid?
The IUPAC name of (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid (CID 78974785) is (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid is C[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)propanoic acid?
The InChIKey is RLVJMAZNMHEXGJ-XNWIYYODSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(11(15)16)13-12(17)14-6-7-18-10-5-3-2-4-9(10)14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)/t8-,9?,10?/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)propanoic acid?
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.81, 2 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)propanoic acid is sourced from PubChem (CID 78974785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).