(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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Related Compounds

2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751901
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[(1-cyclobutylethylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 75382929
3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid
CID 44667641
3-[[[(1R,2S,3S)-2-methyl-3-phenylcyclobutyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 124856755
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

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).