2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide

C20H28N2O4 — CID 174626271

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide
SMILESCCCCC(N)=O.NC(Cc1ccc(O)cc1)C(=O)O.c1ccccc1
InChIInChI=1S/C9H11NO3.C6H6.C5H11NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-4-6-5-3-1;1-2-3-4-5(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-6H;2-4H2,1H3,(H2,6,7)
InChIKeyDHMJLNZODVPPKX-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.70
Rot. Bonds6

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide

2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide (PubChem CID 174626271) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide
PubChem CID174626271
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide
SMILESCCCCC(N)=O.NC(Cc1ccc(O)cc1)C(=O)O.c1ccccc1
InChIInChI=1S/C9H11NO3.C6H6.C5H11NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-4-6-5-3-1;1-2-3-4-5(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-6H;2-4H2,1H3,(H2,6,7)
InChIKeyDHMJLNZODVPPKX-UHFFFAOYSA-N
XLogP2.70
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 23525132
bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
CID 67572518
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide (CID 174626271) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide is CCCCC(N)=O.NC(Cc1ccc(O)cc1)C(=O)O.c1ccccc1.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide?
The InChIKey is DHMJLNZODVPPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C6H6.C5H11NO/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2-4-6-5-3-1;1-2-3-4-5(6)7/h1-4,8,11H,5,10H2,(H,12,13);1-6H;2-4H2,1H3,(H2,6,7).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide?
2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide has a molecular weight of 360.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;benzene;pentanamide is sourced from PubChem (CID 174626271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).