(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid

C22H29NO4 — CID 67905873

IUPAC(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
SMILESC[C@H](Cc1ccc([C@@H](C)CC(=O)O)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C22H29NO4/c1-16(12-22(25)26)19-10-8-18(9-11-19)13-17(2)23-14-20(24)15-27-21-6-4-3-5-7-21/h3-11,16-17,20,23-24H,12-15H2,1-2H3,(H,25,26)/t16-,17+,20-/m0/s1
InChIKeyVRXBIGUBPBCZAQ-QKLQHJQFSA-N
MW371.48 g/mol
LogP3.23
Rot. Bonds11

About (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid

(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid (PubChem CID 67905873) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
PubChem CID67905873
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
SMILESC[C@H](Cc1ccc([C@@H](C)CC(=O)O)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C22H29NO4/c1-16(12-22(25)26)19-10-8-18(9-11-19)13-17(2)23-14-20(24)15-27-21-6-4-3-5-7-21/h3-11,16-17,20,23-24H,12-15H2,1-2H3,(H,25,26)/t16-,17+,20-/m0/s1
InChIKeyVRXBIGUBPBCZAQ-QKLQHJQFSA-N
XLogP3.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid with MolForge

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Related Compounds

4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid (CID 67905873) is (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid is C[C@H](Cc1ccc([C@@H](C)CC(=O)O)cc1)NC[C@H](O)COc1ccccc1.
What is the InChIKey of (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid?
The InChIKey is VRXBIGUBPBCZAQ-QKLQHJQFSA-N. The full InChI is InChI=1S/C22H29NO4/c1-16(12-22(25)26)19-10-8-18(9-11-19)13-17(2)23-14-20(24)15-27-21-6-4-3-5-7-21/h3-11,16-17,20,23-24H,12-15H2,1-2H3,(H,25,26)/t16-,17+,20-/m0/s1.
What are the key properties of (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid?
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid is sourced from PubChem (CID 67905873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).