(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate

C10H13NO4 — CID 25418563

IUPAC(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-4-6(2-3-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyIGHHJKPPALHKMJ-ZETCQYMHSA-N
MW211.22 g/mol
LogP-1.18
Rot. Bonds4

About (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate

(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 25418563) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID25418563
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1O
InChIInChI=1S/C10H13NO4/c1-15-9-4-6(2-3-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyIGHHJKPPALHKMJ-ZETCQYMHSA-N
XLogP-1.18
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
CID 9152669
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
CID 29011113
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate (CID 25418563) is (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate is COc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1O.
What is the InChIKey of (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is IGHHJKPPALHKMJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-9-4-6(2-3-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate?
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 211.22 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 25418563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).