3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid

C18H21NO4 — CID 2755988

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyYDSAGJMVVUBPOK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 2755988) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
PubChem CID2755988
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyYDSAGJMVVUBPOK-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (CID 2755988) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is YDSAGJMVVUBPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 2755988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).