(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid

C20H25NO5 — CID 22877108

IUPAC(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
SMILESO=C(NC(c1ccccc1)[C@@H](O)C(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO5/c22-17(18(23)24)16(15-4-2-1-3-5-15)21-19(25)26-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-5,12-14,16-17,22H,6-11H2,(H,21,25)(H,23,24)/t12?,13?,14?,16?,17-,20?/m1/s1
InChIKeyOWNAJECDAAEDID-JASUTHSZSA-N
MW359.42 g/mol
LogP2.87
Rot. Bonds5

About (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid

(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid (PubChem CID 22877108) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
PubChem CID22877108
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
SMILESO=C(NC(c1ccccc1)[C@@H](O)C(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO5/c22-17(18(23)24)16(15-4-2-1-3-5-15)21-19(25)26-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-5,12-14,16-17,22H,6-11H2,(H,21,25)(H,23,24)/t12?,13?,14?,16?,17-,20?/m1/s1
InChIKeyOWNAJECDAAEDID-JASUTHSZSA-N
XLogP2.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid (CID 22877108) is (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid is O=C(NC(c1ccccc1)[C@@H](O)C(=O)O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid?
The InChIKey is OWNAJECDAAEDID-JASUTHSZSA-N. The full InChI is InChI=1S/C20H25NO5/c22-17(18(23)24)16(15-4-2-1-3-5-15)21-19(25)26-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-5,12-14,16-17,22H,6-11H2,(H,21,25)(H,23,24)/t12?,13?,14?,16?,17-,20?/m1/s1.
What are the key properties of (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid?
(2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid has a molecular weight of 359.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-adamantyloxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 22877108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).