(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride

C23H29ClN2O3S — CID 175824052

IUPAC(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCl.[2H]c1c([2H])c(-c2cc(CC=C)cc(NC(=O)[C@@H](N)CCSC)c2O)c([2H])c(CC=C)c1O
InChIInChI=1S/C23H28N2O3S.ClH/c1-4-6-15-12-18(16-8-9-21(26)17(14-16)7-5-2)22(27)20(13-15)25-23(28)19(24)10-11-29-3;/h4-5,8-9,12-14,19,26-27H,1-2,6-7,10-11,24H2,3H3,(H,25,28);1H/t19-;/m0./s1/i8D,9D,14D;
InChIKeyRLFJZQLMUCEAOM-MXSLSBAZSA-N
MW452.03 g/mol
LogP4.66
Rot. Bonds10

About (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 175824052) has the molecular formula C23H29ClN2O3S and a molecular weight of 452.03 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID175824052
Molecular FormulaC23H29ClN2O3S
Molecular Weight452.03 g/mol
Exact Mass451.18
IUPAC Name(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCl.[2H]c1c([2H])c(-c2cc(CC=C)cc(NC(=O)[C@@H](N)CCSC)c2O)c([2H])c(CC=C)c1O
InChIInChI=1S/C23H28N2O3S.ClH/c1-4-6-15-12-18(16-8-9-21(26)17(14-16)7-5-2)22(27)20(13-15)25-23(28)19(24)10-11-29-3;/h4-5,8-9,12-14,19,26-27H,1-2,6-7,10-11,24H2,3H3,(H,25,28);1H/t19-;/m0./s1/i8D,9D,14D;
InChIKeyRLFJZQLMUCEAOM-MXSLSBAZSA-N
XLogP4.66
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride
CID 175112630
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)-4-methylsulfanylbutanamide
CID 104908842
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
(2R)-2-amino-N-(3-hydroxy-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104908993
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
CID 103413900
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 175824052) is (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is Cl.[2H]c1c([2H])c(-c2cc(CC=C)cc(NC(=O)[C@@H](N)CCSC)c2O)c([2H])c(CC=C)c1O.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is RLFJZQLMUCEAOM-MXSLSBAZSA-N. The full InChI is InChI=1S/C23H28N2O3S.ClH/c1-4-6-15-12-18(16-8-9-21(26)17(14-16)7-5-2)22(27)20(13-15)25-23(28)19(24)10-11-29-3;/h4-5,8-9,12-14,19,26-27H,1-2,6-7,10-11,24H2,3H3,(H,25,28);1H/t19-;/m0./s1/i8D,9D,14D;.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 452.03 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-hydroxy-5-prop-2-enyl-3-(2,3,6-trideuterio-4-hydroxy-5-prop-2-enylphenyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 175824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).