(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid

C22H26N2O4 — CID 23884725

IUPAC(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C22H26N2O4/c25-21(24-20(22(26)27)13-16-6-2-1-3-7-16)18-9-4-8-17(12-18)14-23-15-19-10-5-11-28-19/h1-4,6-9,12,19-20,23H,5,10-11,13-15H2,(H,24,25)(H,26,27)/t19?,20-/m0/s1
InChIKeyRWDUZJQXMZJKCD-ANYOKISRSA-N
MW382.46 g/mol
LogP2.38
Rot. Bonds9

About (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23884725) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID23884725
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C22H26N2O4/c25-21(24-20(22(26)27)13-16-6-2-1-3-7-16)18-9-4-8-17(12-18)14-23-15-19-10-5-11-28-19/h1-4,6-9,12,19-20,23H,5,10-11,13-15H2,(H,24,25)(H,26,27)/t19?,20-/m0/s1
InChIKeyRWDUZJQXMZJKCD-ANYOKISRSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23884725) is (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(CNCC2CCCO2)c1.
What is the InChIKey of (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RWDUZJQXMZJKCD-ANYOKISRSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-21(24-20(22(26)27)13-16-6-2-1-3-7-16)18-9-4-8-17(12-18)14-23-15-19-10-5-11-28-19/h1-4,6-9,12,19-20,23H,5,10-11,13-15H2,(H,24,25)(H,26,27)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23884725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).