methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate

C15H22N2O3 — CID 64676721

IUPACmethyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)CC(C)(C)N
InChIInChI=1S/C15H22N2O3/c1-15(2,16)9-13(18)17(11-14(19)20-3)10-12-7-5-4-6-8-12/h4-8H,9-11,16H2,1-3H3
InChIKeyFQJYUNSPNFOZMV-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate

methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate (PubChem CID 64676721) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
PubChem CID64676721
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)CC(C)(C)N
InChIInChI=1S/C15H22N2O3/c1-15(2,16)9-13(18)17(11-14(19)20-3)10-12-7-5-4-6-8-12/h4-8H,9-11,16H2,1-3H3
InChIKeyFQJYUNSPNFOZMV-UHFFFAOYSA-N
XLogP1.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-2-ethylbutanoyl)-benzylamino]acetate
CID 79812574
3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
CID 143150981
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
methyl 2-[(3-aminothiophene-2-carbonyl)-benzylamino]acetate
CID 61109705
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
3-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 64678742
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate (CID 64676721) is methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)CC(C)(C)N.
What is the InChIKey of methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate?
The InChIKey is FQJYUNSPNFOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,16)9-13(18)17(11-14(19)20-3)10-12-7-5-4-6-8-12/h4-8H,9-11,16H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate?
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate has a molecular weight of 278.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate is sourced from PubChem (CID 64676721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).