2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid

C23H27NO6 — CID 3815520

IUPAC2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(13-16-7-5-4-6-8-16)21(27)29-15-18-11-9-17(10-12-18)14-20(25)26/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyOPSTZZKQVYDHNB-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.49
Rot. Bonds8

About 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid

2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid (PubChem CID 3815520) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid
PubChem CID3815520
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(13-16-7-5-4-6-8-16)21(27)29-15-18-11-9-17(10-12-18)14-20(25)26/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyOPSTZZKQVYDHNB-UHFFFAOYSA-N
XLogP3.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid (CID 3815520) is 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid?
The InChIKey is OPSTZZKQVYDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(28)24-19(13-16-7-5-4-6-8-16)21(27)29-15-18-11-9-17(10-12-18)14-20(25)26/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid?
2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 3815520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).