2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid

C15H18N2O4 — CID 60828052

IUPAC2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C15H18N2O4/c1-3-10(2)17(9-15(19)20)14(18)8-12-11-6-4-5-7-13(11)21-16-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyUEZCSFSFGNIVPS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.08
Rot. Bonds6

About 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid

2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid (PubChem CID 60828052) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
PubChem CID60828052
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1noc2ccccc12
InChIInChI=1S/C15H18N2O4/c1-3-10(2)17(9-15(19)20)14(18)8-12-11-6-4-5-7-13(11)21-16-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyUEZCSFSFGNIVPS-UHFFFAOYSA-N
XLogP2.08
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
CID 54901072
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
N-(1-aminopropan-2-yl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 119585056
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039197
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-cyclopropylamino]propanoic acid
CID 119203511
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid
CID 154745024
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid (CID 60828052) is 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid?
The InChIKey is UEZCSFSFGNIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-10(2)17(9-15(19)20)14(18)8-12-11-6-4-5-7-13(11)21-16-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid?
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 60828052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).