7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid

C12H19N3O4 — CID 114186663

IUPAC7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)NCc1ccno1
InChIInChI=1S/C12H19N3O4/c16-11(17)5-3-1-2-4-7-13-12(18)14-9-10-6-8-15-19-10/h6,8H,1-5,7,9H2,(H,16,17)(H2,13,14,18)
InChIKeyABLQRPHLUXKSAH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.51
Rot. Bonds9

About 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid

7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid (PubChem CID 114186663) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
PubChem CID114186663
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)NCc1ccno1
InChIInChI=1S/C12H19N3O4/c16-11(17)5-3-1-2-4-7-13-12(18)14-9-10-6-8-15-19-10/h6,8H,1-5,7,9H2,(H,16,17)(H2,13,14,18)
InChIKeyABLQRPHLUXKSAH-UHFFFAOYSA-N
XLogP1.51
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1,2-oxazol-5-ylmethylamino)-6-oxohexanoic acid
CID 106414801
1-butyl-3-(1,2-oxazol-5-ylmethyl)urea
CID 106415574
4-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106419406
6-(furan-2-ylmethylcarbamoylamino)hexanoic acid
CID 61188617
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
7-(1,2-oxazol-3-ylmethylcarbamoylamino)heptanoic acid
CID 81177356
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
2-(1,2-oxazol-5-ylmethylamino)acetic acid
CID 43466227
6-(thiophen-3-ylmethylcarbamoylamino)hexanoic acid
CID 63244762
7-(thiophen-3-ylmethylcarbamoylamino)heptanoic acid
CID 63244412
7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
CID 64524727
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 79241741

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid (CID 114186663) is 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)NCc1ccno1.
What is the InChIKey of 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid?
The InChIKey is ABLQRPHLUXKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c16-11(17)5-3-1-2-4-7-13-12(18)14-9-10-6-8-15-19-10/h6,8H,1-5,7,9H2,(H,16,17)(H2,13,14,18).
What are the key properties of 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid?
7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 114186663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).