benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate

C26H27N5O2 — CID 91607272

IUPACbenzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2)c(-n2ncnn2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27N5O2/c1-19(2)25(26(32)33-17-20-9-5-3-6-10-20)27-16-21-13-14-23(22-11-7-4-8-12-22)24(15-21)31-29-18-28-30-31/h3-15,18-19,25,27H,16-17H2,1-2H3/t25-/m0/s1
InChIKeyMFPQSVQNUQFLFY-VWLOTQADSA-N
MW441.54 g/mol
LogP4.19
Rot. Bonds9

About benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate

benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate (PubChem CID 91607272) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate
PubChem CID91607272
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Namebenzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2)c(-n2ncnn2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27N5O2/c1-19(2)25(26(32)33-17-20-9-5-3-6-10-20)27-16-21-13-14-23(22-11-7-4-8-12-22)24(15-21)31-29-18-28-30-31/h3-15,18-19,25,27H,16-17H2,1-2H3/t25-/m0/s1
InChIKeyMFPQSVQNUQFLFY-VWLOTQADSA-N
XLogP4.19
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
CID 118268344
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798249

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate (CID 91607272) is benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate is CC(C)[C@H](NCc1ccc(-c2ccccc2)c(-n2ncnn2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate?
The InChIKey is MFPQSVQNUQFLFY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-19(2)25(26(32)33-17-20-9-5-3-6-10-20)27-16-21-13-14-23(22-11-7-4-8-12-22)24(15-21)31-29-18-28-30-31/h3-15,18-19,25,27H,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate?
benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate has a molecular weight of 441.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate is sourced from PubChem (CID 91607272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).