(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C18H21NO5 — CID 40548644

IUPAC(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C18H21NO5/c20-14-8-6-13(7-9-14)10-17(18(22)23)19-11-15(21)12-24-16-4-2-1-3-5-16/h1-9,15,17,19-21H,10-12H2,(H,22,23)/t15-,17+/m0/s1
InChIKeyCDWIBRCQGDHHBB-DOTOQJQBSA-N
MW331.37 g/mol
LogP1.42
Rot. Bonds9

About (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 40548644) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID40548644
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C18H21NO5/c20-14-8-6-13(7-9-14)10-17(18(22)23)19-11-15(21)12-24-16-4-2-1-3-5-16/h1-9,15,17,19-21H,10-12H2,(H,22,23)/t15-,17+/m0/s1
InChIKeyCDWIBRCQGDHHBB-DOTOQJQBSA-N
XLogP1.42
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 91502004
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propyl]amino]-4-methylpentanoic acid
CID 57107214
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 40548644) is (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CDWIBRCQGDHHBB-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21NO5/c20-14-8-6-13(7-9-14)10-17(18(22)23)19-11-15(21)12-24-16-4-2-1-3-5-16/h1-9,15,17,19-21H,10-12H2,(H,22,23)/t15-,17+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 40548644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).