3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate

C17H29NO4 — CID 170872551

IUPAC3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
SMILESCC(C)(C)c1cc(C(N)CC(=O)O)cc(C(C)(C)C)c1O.O
InChIInChI=1S/C17H27NO3.H2O/c1-16(2,3)11-7-10(13(18)9-14(19)20)8-12(15(11)21)17(4,5)6;/h7-8,13,21H,9,18H2,1-6H3,(H,19,20);1H2
InChIKeyRPONXZVTYCDRAU-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.64
Rot. Bonds3

About 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate

3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate (PubChem CID 170872551) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate.

Molecular Properties

Compound Name3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
PubChem CID170872551
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
SMILESCC(C)(C)c1cc(C(N)CC(=O)O)cc(C(C)(C)C)c1O.O
InChIInChI=1S/C17H27NO3.H2O/c1-16(2,3)11-7-10(13(18)9-14(19)20)8-12(15(11)21)17(4,5)6;/h7-8,13,21H,9,18H2,1-6H3,(H,19,20);1H2
InChIKeyRPONXZVTYCDRAU-UHFFFAOYSA-N
XLogP2.64
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
CID 90880382

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate?
The IUPAC name of 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate (CID 170872551) is 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate.
What is the SMILES notation for 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate?
The canonical SMILES for 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate is CC(C)(C)c1cc(C(N)CC(=O)O)cc(C(C)(C)C)c1O.O.
What is the InChIKey of 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate?
The InChIKey is RPONXZVTYCDRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.H2O/c1-16(2,3)11-7-10(13(18)9-14(19)20)8-12(15(11)21)17(4,5)6;/h7-8,13,21H,9,18H2,1-6H3,(H,19,20);1H2.
What are the key properties of 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate?
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate has a molecular weight of 311.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate is sourced from PubChem (CID 170872551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).