5-(1,3-benzoxazol-6-ylamino)pentanoic acid

C12H14N2O3 — CID 115218897

IUPAC5-(1,3-benzoxazol-6-ylamino)pentanoic acid
SMILESO=C(O)CCCCNc1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O3/c15-12(16)3-1-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,1-3,6H2,(H,15,16)
InChIKeyHMTAJDNGIZLLRL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.49
Rot. Bonds6

About 5-(1,3-benzoxazol-6-ylamino)pentanoic acid

5-(1,3-benzoxazol-6-ylamino)pentanoic acid (PubChem CID 115218897) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-6-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzoxazol-6-ylamino)pentanoic acid
PubChem CID115218897
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(1,3-benzoxazol-6-ylamino)pentanoic acid
SMILESO=C(O)CCCCNc1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O3/c15-12(16)3-1-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,1-3,6H2,(H,15,16)
InChIKeyHMTAJDNGIZLLRL-UHFFFAOYSA-N
XLogP2.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.49
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

1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248308
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
5-anilinopentanoic acid
CID 28972030
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-6-ylamino)pentanoic acid?
The IUPAC name of 5-(1,3-benzoxazol-6-ylamino)pentanoic acid (CID 115218897) is 5-(1,3-benzoxazol-6-ylamino)pentanoic acid.
What is the SMILES notation for 5-(1,3-benzoxazol-6-ylamino)pentanoic acid?
The canonical SMILES for 5-(1,3-benzoxazol-6-ylamino)pentanoic acid is O=C(O)CCCCNc1ccc2ncoc2c1.
What is the InChIKey of 5-(1,3-benzoxazol-6-ylamino)pentanoic acid?
The InChIKey is HMTAJDNGIZLLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(16)3-1-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,1-3,6H2,(H,15,16).
What are the key properties of 5-(1,3-benzoxazol-6-ylamino)pentanoic acid?
5-(1,3-benzoxazol-6-ylamino)pentanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-6-ylamino)pentanoic acid is sourced from PubChem (CID 115218897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).