6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid

C12H18N2O4 — CID 106370238

IUPAC6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid
SMILESCc1nc(CNC(=O)CCCCC(=O)O)oc1C
InChIInChI=1S/C12H18N2O4/c1-8-9(2)18-11(14-8)7-13-10(15)5-3-4-6-12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeySROVFMIWQBSOMJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.55
Rot. Bonds7

About 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid

6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid (PubChem CID 106370238) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid
PubChem CID106370238
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid
SMILESCc1nc(CNC(=O)CCCCC(=O)O)oc1C
InChIInChI=1S/C12H18N2O4/c1-8-9(2)18-11(14-8)7-13-10(15)5-3-4-6-12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeySROVFMIWQBSOMJ-UHFFFAOYSA-N
XLogP1.55
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703129
2-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106374923
2-cyano-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]acetamide
CID 104696925
2-[1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 106370228
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 106371733
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-prop-2-enylurea
CID 47360072
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4,4-dimethylpentanamide
CID 114180290
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hexanamide
CID 114180296
2-[2-(aminomethyl)phenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106371582
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 71984489
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 87043554
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropanecarboxamide
CID 103623190

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid (CID 106370238) is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid is Cc1nc(CNC(=O)CCCCC(=O)O)oc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid?
The InChIKey is SROVFMIWQBSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-9(2)18-11(14-8)7-13-10(15)5-3-4-6-12(16)17/h3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid?
6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 106370238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).