3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid

C38H43NO18 — CID 157313463

IUPAC3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(=O)NCC(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.COc1cc(C(O)CC(=O)O)ccc1O.COc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C10H11NO5.C10H12O5.C10H12O4.C8H8O4/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14;1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14);2-4,8,11-12H,5H2,1H3,(H,13,14);2,4,6,11H,3,5H2,1H3,(H,12,13);2-4,9H,1H3,(H,10,11)
InChIKeyBDHRCPZXQHVABY-UHFFFAOYSA-N
MW801.75 g/mol
LogP3.64
Rot. Bonds14

About 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid

3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 157313463) has the molecular formula C38H43NO18 and a molecular weight of 801.75 g/mol. Its IUPAC name is 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID157313463
Molecular FormulaC38H43NO18
Molecular Weight801.75 g/mol
Exact Mass801.25
IUPAC Name3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(=O)NCC(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.COc1cc(C(O)CC(=O)O)ccc1O.COc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C10H11NO5.C10H12O5.C10H12O4.C8H8O4/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14;1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14);2-4,8,11-12H,5H2,1H3,(H,13,14);2,4,6,11H,3,5H2,1H3,(H,12,13);2-4,9H,1H3,(H,10,11)
InChIKeyBDHRCPZXQHVABY-UHFFFAOYSA-N
XLogP3.64
TPSA316.37 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 53.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
6-[(4-hydroxy-3-methoxybenzoyl)amino]hexanoic acid
CID 54200792
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid
CID 89099387
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
4-hydroxy-3-methoxy-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 146422502
2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
CID 46999868
2-[[2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetyl]amino]acetic acid
CID 82364245
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CID 157313463) is 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(C(=O)NCC(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.COc1cc(C(O)CC(=O)O)ccc1O.COc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is BDHRCPZXQHVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C10H12O5.C10H12O4.C8H8O4/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14;1-15-9-4-6(2-3-7(9)11)8(12)5-10(13)14;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14);2-4,8,11-12H,5H2,1H3,(H,13,14);2,4,6,11H,3,5H2,1H3,(H,12,13);2-4,9H,1H3,(H,10,11).
What are the key properties of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 801.75 g/mol, XLogP of 3.64, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid;4-hydroxy-3-methoxybenzoic acid;2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid;3-(4-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 157313463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).