(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid

C13H19NO5 — CID 95003448

IUPAC(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](C)C(=O)O)ccc1OCCO
InChIInChI=1S/C13H19NO5/c1-9(13(16)17)14-8-10-3-4-11(19-6-5-15)12(7-10)18-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyUBLKOGOWVNCXQX-SECBINFHSA-N
MW269.30 g/mol
LogP0.63
Rot. Bonds8

About (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid

(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid (PubChem CID 95003448) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
PubChem CID95003448
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](C)C(=O)O)ccc1OCCO
InChIInChI=1S/C13H19NO5/c1-9(13(16)17)14-8-10-3-4-11(19-6-5-15)12(7-10)18-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyUBLKOGOWVNCXQX-SECBINFHSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331555
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 75494674
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
2-[2-methoxy-4-[[(2,4,6-trimethylphenyl)methylamino]methyl]phenoxy]ethanol
CID 110897097
2-[4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]ethanol
CID 110010225

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid (CID 95003448) is (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid is COc1cc(CN[C@H](C)C(=O)O)ccc1OCCO.
What is the InChIKey of (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is UBLKOGOWVNCXQX-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO5/c1-9(13(16)17)14-8-10-3-4-11(19-6-5-15)12(7-10)18-2/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid?
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 95003448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).