(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride

C20H27ClN2O3S — CID 70064787

IUPAC(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride
SMILESCSCC[C@@H](N)C(O)C(=O)NCCc1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-26-14-12-18(21)19(23)20(24)22-13-11-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16;/h2-10,18-19,23H,11-14,21H2,1H3,(H,22,24);1H/t18-,19?;/m1./s1
InChIKeyNUABRNFYAXCYJA-KIKMZWSBSA-N
MW410.97 g/mol
LogP3.00
Rot. Bonds10

About (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride

(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride (PubChem CID 70064787) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride
PubChem CID70064787
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride
SMILESCSCC[C@@H](N)C(O)C(=O)NCCc1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C20H26N2O3S.ClH/c1-26-14-12-18(21)19(23)20(24)22-13-11-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16;/h2-10,18-19,23H,11-14,21H2,1H3,(H,22,24);1H/t18-,19?;/m1./s1
InChIKeyNUABRNFYAXCYJA-KIKMZWSBSA-N
XLogP3.00
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 141016956
3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide;hydrochloride
CID 142647877
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride
CID 142647874
2-[4-[1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 142868325
(3R)-3-amino-2-hydroxy-N-phenoxy-5-propan-2-ylsulfanylpentanamide
CID 87998513
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride?
The IUPAC name of (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride (CID 70064787) is (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride?
The canonical SMILES for (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride is CSCC[C@@H](N)C(O)C(=O)NCCc1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride?
The InChIKey is NUABRNFYAXCYJA-KIKMZWSBSA-N. The full InChI is InChI=1S/C20H26N2O3S.ClH/c1-26-14-12-18(21)19(23)20(24)22-13-11-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16;/h2-10,18-19,23H,11-14,21H2,1H3,(H,22,24);1H/t18-,19?;/m1./s1.
What are the key properties of (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride?
(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 70064787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).