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

C15H22N2O3 — CID 61163965

IUPACmethyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)14(16)15(19)17(10-13(18)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,16H2,1-3H3/t14-/m0/s1
InChIKeyMEDUKWNRXQRHAS-AWEZNQCLSA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds6

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

methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate (PubChem CID 61163965) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
PubChem CID61163965
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)14(16)15(19)17(10-13(18)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,16H2,1-3H3/t14-/m0/s1
InChIKeyMEDUKWNRXQRHAS-AWEZNQCLSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
methyl 2-[(2-amino-2-ethylbutanoyl)-benzylamino]acetate
CID 79812574
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
methyl 2-[benzyl-[2-(4-chlorophenyl)sulfanylpropanoyl]amino]acetate
CID 55817074
(2S)-2-amino-N-benzyl-3-methyl-N-propan-2-ylbutanamide
CID 22690747
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
benzyl (3S)-3-amino-7-[benzyl-(2-methoxy-2-oxoethyl)amino]-5-methyl-4,7-dioxo-6-(phenylmethoxycarbonylamino)heptanoate
CID 54423525
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate (CID 61163965) is methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate?
The InChIKey is MEDUKWNRXQRHAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)14(16)15(19)17(10-13(18)20-3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10,16H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate?
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate has a molecular weight of 278.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate is sourced from PubChem (CID 61163965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).