(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid

C17H19NO4 — CID 13006201

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyHRBQDQOOFCWHTR-AWEZNQCLSA-N
MW301.34 g/mol
LogP3.49
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid (PubChem CID 13006201) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid
PubChem CID13006201
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyHRBQDQOOFCWHTR-AWEZNQCLSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid (CID 13006201) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid?
The InChIKey is HRBQDQOOFCWHTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid has a molecular weight of 301.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 13006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).