benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate

C33H33N5O2 — CID 118268344

IUPACbenzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H33N5O2/c1-24(2)31(33(39)40-23-27-13-7-4-8-14-27)34-21-25-17-19-28(20-18-25)29-15-9-10-16-30(29)32-35-36-37-38(32)22-26-11-5-3-6-12-26/h3-20,24,31,34H,21-23H2,1-2H3/t31-/m0/s1
InChIKeyPUMGGLYCHVXGRR-HKBQPEDESA-N
MW531.66 g/mol
LogP5.91
Rot. Bonds11

About benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate

benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate (PubChem CID 118268344) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
PubChem CID118268344
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Namebenzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H33N5O2/c1-24(2)31(33(39)40-23-27-13-7-4-8-14-27)34-21-25-17-19-28(20-18-25)29-15-9-10-16-30(29)32-35-36-37-38(32)22-26-11-5-3-6-12-26/h3-20,24,31,34H,21-23H2,1-2H3/t31-/m0/s1
InChIKeyPUMGGLYCHVXGRR-HKBQPEDESA-N
XLogP5.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 11626241
benzyl (2S)-3-methyl-2-[[4-phenyl-3-(tetrazol-2-yl)phenyl]methylamino]butanoate
CID 91607272
benzyl 2-[formyl-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 59718057
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
CID 139613711
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
[4-(1-benzyltetrazol-5-yl)phenyl]methanamine
CID 82228443

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate (CID 118268344) is benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate is CC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate?
The InChIKey is PUMGGLYCHVXGRR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N5O2/c1-24(2)31(33(39)40-23-27-13-7-4-8-14-27)34-21-25-17-19-28(20-18-25)29-15-9-10-16-30(29)32-35-36-37-38(32)22-26-11-5-3-6-12-26/h3-20,24,31,34H,21-23H2,1-2H3/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate?
benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate has a molecular weight of 531.66 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 118268344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).