2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid

C9H16N2O5 — CID 66165537

IUPAC2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(O)CNC(=O)N1CCCOCC1
InChIInChI=1S/C9H16N2O5/c12-7(8(13)14)6-10-9(15)11-2-1-4-16-5-3-11/h7,12H,1-6H2,(H,10,15)(H,13,14)
InChIKeyPGCBOUJPHOZIST-UHFFFAOYSA-N
MW232.24 g/mol
LogP-1.14
Rot. Bonds3

About 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid

2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid (PubChem CID 66165537) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid
PubChem CID66165537
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(O)CNC(=O)N1CCCOCC1
InChIInChI=1S/C9H16N2O5/c12-7(8(13)14)6-10-9(15)11-2-1-4-16-5-3-11/h7,12H,1-6H2,(H,10,15)(H,13,14)
InChIKeyPGCBOUJPHOZIST-UHFFFAOYSA-N
XLogP-1.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 107838219
3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 66165088
(2S)-2-hydroxy-4-(morpholine-4-carbonylamino)butanoic acid
CID 104934111
N-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 83039783
(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107839970
(2S)-2-hydroxy-3-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 107833509
(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
2-hydroxy-3-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 66167023
4,4-dimethyl-2-[(morpholine-4-carbonylamino)methyl]pentanoic acid
CID 107473765
3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166177
N-(2,3-dimethylbutyl)morpholine-4-carboxamide
CID 115642976
(2-hydroxy-3-morpholin-4-yl-3-oxopropyl)carbamic acid
CID 68502094

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid (CID 66165537) is 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid is O=C(O)C(O)CNC(=O)N1CCCOCC1.
What is the InChIKey of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The InChIKey is PGCBOUJPHOZIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c12-7(8(13)14)6-10-9(15)11-2-1-4-16-5-3-11/h7,12H,1-6H2,(H,10,15)(H,13,14).
What are the key properties of 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid?
2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of -1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 66165537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).