2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate

C23H37NO2 — CID 53234209

IUPAC2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate
SMILESCC(C)C(OC(=O)C[C@H](NCc1ccccc1)C1CCCCC1)C(C)C
InChIInChI=1S/C23H37NO2/c1-17(2)23(18(3)4)26-22(25)15-21(20-13-9-6-10-14-20)24-16-19-11-7-5-8-12-19/h5,7-8,11-12,17-18,20-21,23-24H,6,9-10,13-16H2,1-4H3/t21-/m0/s1
InChIKeyZXJZKGOBXMCABJ-NRFANRHFSA-N
MW359.55 g/mol
LogP5.34
Rot. Bonds9

About 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate

2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate (PubChem CID 53234209) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate
PubChem CID53234209
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate
SMILESCC(C)C(OC(=O)C[C@H](NCc1ccccc1)C1CCCCC1)C(C)C
InChIInChI=1S/C23H37NO2/c1-17(2)23(18(3)4)26-22(25)15-21(20-13-9-6-10-14-20)24-16-19-11-7-5-8-12-19/h5,7-8,11-12,17-18,20-21,23-24H,6,9-10,13-16H2,1-4H3/t21-/m0/s1
InChIKeyZXJZKGOBXMCABJ-NRFANRHFSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
methyl 3-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanoate
CID 58000258
(1S)-N-benzyl-1-cyclohexylbut-3-en-1-amine
CID 10922765
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
CID 134162113
3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde
CID 154977064
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
CID 101455107
ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
CID 102531001
ethyl 3-cyclopropyl-3-[(4-methoxyphenyl)methylamino]propanoate
CID 134161996
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate (CID 53234209) is 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate is CC(C)C(OC(=O)C[C@H](NCc1ccccc1)C1CCCCC1)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate?
The InChIKey is ZXJZKGOBXMCABJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H37NO2/c1-17(2)23(18(3)4)26-22(25)15-21(20-13-9-6-10-14-20)24-16-19-11-7-5-8-12-19/h5,7-8,11-12,17-18,20-21,23-24H,6,9-10,13-16H2,1-4H3/t21-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate?
2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate has a molecular weight of 359.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate is sourced from PubChem (CID 53234209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).