3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid

C12H18N4O4 — CID 62968160

IUPAC3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)N1CCCOCC1
InChIInChI=1S/C12H18N4O4/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-2-1-4-20-5-3-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18)
InChIKeyKTHYPCGFZOMQBW-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.16
Rot. Bonds4

About 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid (PubChem CID 62968160) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
PubChem CID62968160
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)NC(=O)N1CCCOCC1
InChIInChI=1S/C12H18N4O4/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-2-1-4-20-5-3-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18)
InChIKeyKTHYPCGFZOMQBW-UHFFFAOYSA-N
XLogP-0.16
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895317
(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62063812
(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
(2S)-2-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104874838
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid (CID 62968160) is 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid is O=C(O)C(Cc1cnc[nH]1)NC(=O)N1CCCOCC1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
The InChIKey is KTHYPCGFZOMQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-11(18)10(6-9-7-13-8-14-9)15-12(19)16-2-1-4-20-5-3-16/h7-8,10H,1-6H2,(H,13,14)(H,15,19)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 62968160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).