[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C20H33NO3 — CID 93147400

IUPAC[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1cc(C)ccc1C)[C@@H](C)CC
InChIInChI=1S/C20H33NO3/c1-6-8-20(23)24-14-19(22)13-21(17(5)7-2)12-18-11-15(3)9-10-16(18)4/h9-11,17,19,22H,6-8,12-14H2,1-5H3/t17-,19-/m0/s1
InChIKeyAMJPXWUZBPWAJA-HKUYNNGSSA-N
MW335.49 g/mol
LogP3.61
Rot. Bonds10

About [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93147400) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93147400
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1cc(C)ccc1C)[C@@H](C)CC
InChIInChI=1S/C20H33NO3/c1-6-8-20(23)24-14-19(22)13-21(17(5)7-2)12-18-11-15(3)9-10-16(18)4/h9-11,17,19,22H,6-8,12-14H2,1-5H3/t17-,19-/m0/s1
InChIKeyAMJPXWUZBPWAJA-HKUYNNGSSA-N
XLogP3.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 46007343
(1R)-2-[[(2R)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-1-phenylethanol
CID 93147271
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162353
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162358
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732501
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93147397
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93147400) is [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1cc(C)ccc1C)[C@@H](C)CC.
What is the InChIKey of [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is AMJPXWUZBPWAJA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H33NO3/c1-6-8-20(23)24-14-19(22)13-21(17(5)7-2)12-18-11-15(3)9-10-16(18)4/h9-11,17,19,22H,6-8,12-14H2,1-5H3/t17-,19-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 335.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93147400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).