benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C27H29N3O3 — CID 135141962

IUPACbenzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO)c3)ccc21
InChIInChI=1S/C27H29N3O3/c1-4-30-25-13-12-23(19(3)27(25)28-29-30)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17H2,1-3H3/t24-/m0/s1
InChIKeyOBUZPTQLRKVVAK-DEOSSOPVSA-N
MW443.55 g/mol
LogP4.83
Rot. Bonds8

About benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135141962) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135141962
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namebenzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO)c3)ccc21
InChIInChI=1S/C27H29N3O3/c1-4-30-25-13-12-23(19(3)27(25)28-29-30)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17H2,1-3H3/t24-/m0/s1
InChIKeyOBUZPTQLRKVVAK-DEOSSOPVSA-N
XLogP4.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
CID 140880650
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
CID 166172898
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
CID 166061885
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135141962) is benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCn1nnc2c(C)c([C@@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO)c3)ccc21.
What is the InChIKey of benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is OBUZPTQLRKVVAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-30-25-13-12-23(19(3)27(25)28-29-30)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17H2,1-3H3/t24-/m0/s1.
What are the key properties of benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 443.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135141962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).