2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid

C22H28N2O4 — CID 585543

IUPAC2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H28N2O4/c25-19(24-18(20(26)27)9-14-4-2-1-3-5-14)13-23-21(28)22-10-15-6-16(11-22)8-17(7-15)12-22/h1-5,15-18H,6-13H2,(H,23,28)(H,24,25)(H,26,27)
InChIKeyWCOUBQDBXLRVQJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.13
Rot. Bonds7

About 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid

2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 585543) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid
PubChem CID585543
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H28N2O4/c25-19(24-18(20(26)27)9-14-4-2-1-3-5-14)13-23-21(28)22-10-15-6-16(11-22)8-17(7-15)12-22/h1-5,15-18H,6-13H2,(H,23,28)(H,24,25)(H,26,27)
InChIKeyWCOUBQDBXLRVQJ-UHFFFAOYSA-N
XLogP2.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid (CID 585543) is 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is WCOUBQDBXLRVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-19(24-18(20(26)27)9-14-4-2-1-3-5-14)13-23-21(28)22-10-15-6-16(11-22)8-17(7-15)12-22/h1-5,15-18H,6-13H2,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(adamantane-1-carbonylamino)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 585543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).