(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid

C21H25NO4 — CID 120510718

IUPAC(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H25NO4/c23-21(24)20(13-16-5-2-1-3-6-16)22-14-17-8-10-18(11-9-17)26-15-19-7-4-12-25-19/h1-3,5-6,8-11,19-20,22H,4,7,12-15H2,(H,23,24)/t19?,20-/m0/s1
InChIKeyUPYCKVKTFWEYGY-ANYOKISRSA-N
MW355.43 g/mol
LogP3.03
Rot. Bonds9

About (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid

(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 120510718) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID120510718
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H25NO4/c23-21(24)20(13-16-5-2-1-3-6-16)22-14-17-8-10-18(11-9-17)26-15-19-7-4-12-25-19/h1-3,5-6,8-11,19-20,22H,4,7,12-15H2,(H,23,24)/t19?,20-/m0/s1
InChIKeyUPYCKVKTFWEYGY-ANYOKISRSA-N
XLogP3.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-2-phenylethanol
CID 111422052
2-amino-3-[4-(oxolan-2-ylmethoxy)phenyl]propanoic acid
CID 54846765
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-phenylpropanamide
CID 40638862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid (CID 120510718) is (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NCc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is UPYCKVKTFWEYGY-ANYOKISRSA-N. The full InChI is InChI=1S/C21H25NO4/c23-21(24)20(13-16-5-2-1-3-6-16)22-14-17-8-10-18(11-9-17)26-15-19-7-4-12-25-19/h1-3,5-6,8-11,19-20,22H,4,7,12-15H2,(H,23,24)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 120510718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).