[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium

C19H25N2O3+ — CID 41097888

IUPAC[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
SMILESC[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m0/s1
InChIKeySGUAFYQXFOLMHL-SCLBCKFNSA-O
MW329.42 g/mol
LogP1.11
Rot. Bonds8

About [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium

[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium (PubChem CID 41097888) has the molecular formula C19H25N2O3+ and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
PubChem CID41097888
Molecular FormulaC19H25N2O3+
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
SMILESC[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m0/s1
InChIKeySGUAFYQXFOLMHL-SCLBCKFNSA-O
XLogP1.11
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium with MolForge

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Related Compounds

2-hydroxy-5-[1-hydroxy-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethyl]benzamide
CID 5107886
[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
5-[(1R,3R)-1-amino-1-hydroxy-3-methyl-5-phenylpentyl]-2-hydroxybenzamide
CID 70021190
2-hydroxy-5-[2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]benzamide
CID 13424634
(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)
CID 70592433
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 54053048
[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
CID 110184058

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium?
The IUPAC name of [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium (CID 41097888) is [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium.
What is the SMILES notation for [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium?
The canonical SMILES for [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium is C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium?
The InChIKey is SGUAFYQXFOLMHL-SCLBCKFNSA-O. The full InChI is InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m0/s1.
What are the key properties of [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium?
[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium has a molecular weight of 329.42 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium is sourced from PubChem (CID 41097888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).