3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid

C19H23NO5 — CID 174811680

IUPAC3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)c2ccc(CN)c(CO)c2)c1
InChIInChI=1S/C19H23NO5/c1-24-16-6-14(7-17(8-16)25-2)18(9-19(22)23)12-3-4-13(10-20)15(5-12)11-21/h3-8,18,21H,9-11,20H2,1-2H3,(H,22,23)
InChIKeyUPXHMLPKVMADPT-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.26
Rot. Bonds8

About 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid

3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid (PubChem CID 174811680) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid
PubChem CID174811680
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)cc(C(CC(=O)O)c2ccc(CN)c(CO)c2)c1
InChIInChI=1S/C19H23NO5/c1-24-16-6-14(7-17(8-16)25-2)18(9-19(22)23)12-3-4-13(10-20)15(5-12)11-21/h3-8,18,21H,9-11,20H2,1-2H3,(H,22,23)
InChIKeyUPXHMLPKVMADPT-UHFFFAOYSA-N
XLogP2.26
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propanoic acid
CID 42802172
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837
(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059840
(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170468
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid (CID 174811680) is 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid is COc1cc(OC)cc(C(CC(=O)O)c2ccc(CN)c(CO)c2)c1.
What is the InChIKey of 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid?
The InChIKey is UPXHMLPKVMADPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-16-6-14(7-17(8-16)25-2)18(9-19(22)23)12-3-4-13(10-20)15(5-12)11-21/h3-8,18,21H,9-11,20H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid?
3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-3-(3,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 174811680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).