methyl (2S)-2-(dibenzylamino)-4-methylpentanoate

C21H27NO2 — CID 54055592

IUPACmethyl (2S)-2-(dibenzylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17(2)14-20(21(23)24-3)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t20-/m0/s1
InChIKeyLWAGDNNNPYPMLM-FQEVSTJZSA-N
MW325.45 g/mol
LogP4.28
Rot. Bonds8

About methyl (2S)-2-(dibenzylamino)-4-methylpentanoate

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate (PubChem CID 54055592) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is methyl (2S)-2-(dibenzylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dibenzylamino)-4-methylpentanoate
PubChem CID54055592
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namemethyl (2S)-2-(dibenzylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17(2)14-20(21(23)24-3)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t20-/m0/s1
InChIKeyLWAGDNNNPYPMLM-FQEVSTJZSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
CID 10981543
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 141419745
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dibenzylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(dibenzylamino)-4-methylpentanoate (CID 54055592) is methyl (2S)-2-(dibenzylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(dibenzylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(dibenzylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-(dibenzylamino)-4-methylpentanoate?
The InChIKey is LWAGDNNNPYPMLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO2/c1-17(2)14-20(21(23)24-3)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(dibenzylamino)-4-methylpentanoate?
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate has a molecular weight of 325.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dibenzylamino)-4-methylpentanoate is sourced from PubChem (CID 54055592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).