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

C13H22N2O5 — CID 107839348

IUPAC(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H22N2O5/c16-10(12(17)18)5-6-14-13(19)15-7-8-20-11-4-2-1-3-9(11)15/h9-11,16H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,11?/m0/s1
InChIKeyPTCHBOYXWZQSGS-YVNMAJEFSA-N
MW286.33 g/mol
LogP0.17
Rot. Bonds4

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

(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107839348) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107839348
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H22N2O5/c16-10(12(17)18)5-6-14-13(19)15-7-8-20-11-4-2-1-3-9(11)15/h9-11,16H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,11?/m0/s1
InChIKeyPTCHBOYXWZQSGS-YVNMAJEFSA-N
XLogP0.17
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107841410
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
(4aS,7aR)-N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 94555627
N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 71887228
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
2-hydroxy-4-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 114007247
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
CID 81066248
2-hydroxy-4-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]butanoic acid
CID 114007756
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
(2S)-4-[(2,3-dimethylpiperidine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007449

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid (CID 107839348) is (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid is O=C(O)[C@@H](O)CCNC(=O)N1CCOC2CCCCC21.
What is the InChIKey of (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is PTCHBOYXWZQSGS-YVNMAJEFSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-10(12(17)18)5-6-14-13(19)15-7-8-20-11-4-2-1-3-9(11)15/h9-11,16H,1-8H2,(H,14,19)(H,17,18)/t9?,10-,11?/m0/s1.
What are the key properties of (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid?
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107839348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).