methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate

C15H22N2O3 — CID 81321719

IUPACmethyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1CN)C(C)C
InChIInChI=1S/C15H22N2O3/c1-10(2)14(15(19)20-3)17-13(18)8-11-6-4-5-7-12(11)9-16/h4-7,10,14H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyKTRAZKHCPOCQRD-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate

methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate (PubChem CID 81321719) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
PubChem CID81321719
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1CN)C(C)C
InChIInChI=1S/C15H22N2O3/c1-10(2)14(15(19)20-3)17-13(18)8-11-6-4-5-7-12(11)9-16/h4-7,10,14H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyKTRAZKHCPOCQRD-UHFFFAOYSA-N
XLogP1.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
CID 43623163
2-[2-(aminomethyl)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 81322851
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]propanamide
CID 81318090
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
2-[2-(aminomethyl)phenyl]-N-(1-phenylpropan-2-yl)acetamide
CID 81312625
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]pentanoic acid
CID 81322254
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate (CID 81321719) is methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cc1ccccc1CN)C(C)C.
What is the InChIKey of methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate?
The InChIKey is KTRAZKHCPOCQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)14(15(19)20-3)17-13(18)8-11-6-4-5-7-12(11)9-16/h4-7,10,14H,8-9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate has a molecular weight of 278.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 81321719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).