methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride

C22H42Cl3N3O3 — CID 70288676

IUPACmethyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride
SMILESCCCC[C@H](N)CN[C@H](CN[C@H](C(=O)OC)[C@@H](C)CC)Cc1ccc(O)cc1.Cl.Cl.Cl
InChIInChI=1S/C22H39N3O3.3ClH/c1-5-7-8-18(23)14-24-19(13-17-9-11-20(26)12-10-17)15-25-21(16(3)6-2)22(27)28-4;;;/h9-12,16,18-19,21,24-26H,5-8,13-15,23H2,1-4H3;3*1H/t16-,18-,19-,21-;;;/m0.../s1
InChIKeyVLXCBGLCFWKCKD-MKQRJCKHSA-N
MW502.96 g/mol
LogP3.85
Rot. Bonds14

About methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride

methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride (PubChem CID 70288676) has the molecular formula C22H42Cl3N3O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride
PubChem CID70288676
Molecular FormulaC22H42Cl3N3O3
Molecular Weight502.96 g/mol
Exact Mass501.23
IUPAC Namemethyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride
SMILESCCCC[C@H](N)CN[C@H](CN[C@H](C(=O)OC)[C@@H](C)CC)Cc1ccc(O)cc1.Cl.Cl.Cl
InChIInChI=1S/C22H39N3O3.3ClH/c1-5-7-8-18(23)14-24-19(13-17-9-11-20(26)12-10-17)15-25-21(16(3)6-2)22(27)28-4;;;/h9-12,16,18-19,21,24-26H,5-8,13-15,23H2,1-4H3;3*1H/t16-,18-,19-,21-;;;/m0.../s1
InChIKeyVLXCBGLCFWKCKD-MKQRJCKHSA-N
XLogP3.85
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride with MolForge

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Related Compounds

4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride
CID 70287539
4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3S)-5-methyl-1-phenylhex-1-en-3-yl]amino]propyl]phenol;trihydrochloride
CID 70288991
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
4-(2-aminooctyl)phenol
CID 69403996
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
CID 46878881
(2S)-2-amino-3-(4-hydroxyphenyl)-N-octan-4-ylpropanamide
CID 106025742
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride?
The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride (CID 70288676) is methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride.
What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride?
The canonical SMILES for methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride is CCCC[C@H](N)CN[C@H](CN[C@H](C(=O)OC)[C@@H](C)CC)Cc1ccc(O)cc1.Cl.Cl.Cl.
What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride?
The InChIKey is VLXCBGLCFWKCKD-MKQRJCKHSA-N. The full InChI is InChI=1S/C22H39N3O3.3ClH/c1-5-7-8-18(23)14-24-19(13-17-9-11-20(26)12-10-17)15-25-21(16(3)6-2)22(27)28-4;;;/h9-12,16,18-19,21,24-26H,5-8,13-15,23H2,1-4H3;3*1H/t16-,18-,19-,21-;;;/m0.../s1.
What are the key properties of methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride?
methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride has a molecular weight of 502.96 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride is sourced from PubChem (CID 70288676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).