2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid

C31H38N2O5 — CID 10324322

IUPAC2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1ccccc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C31H38N2O5/c1-31(19-22-10-6-3-7-11-22,29(36)33(20-27(34)35)13-12-21-8-4-2-5-9-21)32-30(37)38-28-25-15-23-14-24(17-25)18-26(28)16-23/h2-11,23-26,28H,12-20H2,1H3,(H,32,37)(H,34,35)
InChIKeyDEOUZOCNOYBARB-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.69
Rot. Bonds10

About 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid

2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 10324322) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid
PubChem CID10324322
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid
SMILESCC(Cc1ccccc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C31H38N2O5/c1-31(19-22-10-6-3-7-11-22,29(36)33(20-27(34)35)13-12-21-8-4-2-5-9-21)32-30(37)38-28-25-15-23-14-24(17-25)18-26(28)16-23/h2-11,23-26,28H,12-20H2,1H3,(H,32,37)(H,34,35)
InChIKeyDEOUZOCNOYBARB-UHFFFAOYSA-N
XLogP4.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid (CID 10324322) is 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid is CC(Cc1ccccc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is DEOUZOCNOYBARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-31(19-22-10-6-3-7-11-22,29(36)33(20-27(34)35)13-12-21-8-4-2-5-9-21)32-30(37)38-28-25-15-23-14-24(17-25)18-26(28)16-23/h2-11,23-26,28H,12-20H2,1H3,(H,32,37)(H,34,35).
What are the key properties of 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 518.65 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 10324322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).