[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride

C28H43ClN2O3S — CID 69321148

IUPAC[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
SMILESCCCC(CCC)SCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C28H42N2O3S.ClH/c1-4-10-25(11-5-2)34-17-16-28(31)33-27(26(29)19-22-12-7-6-8-13-22)21-30-20-23-14-9-15-24(18-23)32-3;/h6-9,12-15,18,25-27,30H,4-5,10-11,16-17,19-21,29H2,1-3H3;1H/t26-,27+;/m0./s1
InChIKeyBUSIQMXYSVJUKY-MFHXMFJOSA-N
MW523.18 g/mol
LogP5.78
Rot. Bonds17

About [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride (PubChem CID 69321148) has the molecular formula C28H43ClN2O3S and a molecular weight of 523.18 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
PubChem CID69321148
Molecular FormulaC28H43ClN2O3S
Molecular Weight523.18 g/mol
Exact Mass522.27
IUPAC Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
SMILESCCCC(CCC)SCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C28H42N2O3S.ClH/c1-4-10-25(11-5-2)34-17-16-28(31)33-27(26(29)19-22-12-7-6-8-13-22)21-30-20-23-14-9-15-24(18-23)32-3;/h6-9,12-15,18,25-27,30H,4-5,10-11,16-17,19-21,29H2,1-3H3;1H/t26-,27+;/m0./s1
InChIKeyBUSIQMXYSVJUKY-MFHXMFJOSA-N
XLogP5.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.18
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 69323263
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
CID 140519254
[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
CID 158190047
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-piperidin-1-ylpentanoate
CID 69322277
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
CID 69318333
[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 58998745
[(2R,3S)-3-amino-1-(benzylamino)-4-(3-methoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69320978
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066530
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
CID 121473132
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride?
The IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride (CID 69321148) is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride?
The canonical SMILES for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride is CCCC(CCC)SCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride?
The InChIKey is BUSIQMXYSVJUKY-MFHXMFJOSA-N. The full InChI is InChI=1S/C28H42N2O3S.ClH/c1-4-10-25(11-5-2)34-17-16-28(31)33-27(26(29)19-22-12-7-6-8-13-22)21-30-20-23-14-9-15-24(18-23)32-3;/h6-9,12-15,18,25-27,30H,4-5,10-11,16-17,19-21,29H2,1-3H3;1H/t26-,27+;/m0./s1.
What are the key properties of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride?
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride has a molecular weight of 523.18 g/mol, XLogP of 5.78, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 69321148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).