methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate

C15H22N2O3 — CID 82546362

IUPACmethyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-13(15(19)20-3)17-14(18)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,18)
InChIKeyURUNLVUTPLYAMW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.46
Rot. Bonds6

About methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate

methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate (PubChem CID 82546362) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
PubChem CID82546362
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-13(15(19)20-3)17-14(18)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,18)
InChIKeyURUNLVUTPLYAMW-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
3-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61240501
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
methyl 4-methyl-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]pentanoate
CID 142728752
3-(aminomethyl)-N-(3-ethylpentan-2-yl)benzamide
CID 55261527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate (CID 82546362) is methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cccc(CN)c1.
What is the InChIKey of methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate?
The InChIKey is URUNLVUTPLYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-13(15(19)20-3)17-14(18)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,7,9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate?
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate has a molecular weight of 278.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 82546362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).