3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H24N2O4 — CID 14291858

IUPAC3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13(14(19)20)11-18(4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXSBJXBRTDHVKJD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.10
Rot. Bonds6

About 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 14291858) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID14291858
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13(14(19)20)11-18(4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXSBJXBRTDHVKJD-UHFFFAOYSA-N
XLogP2.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]carbamate
CID 18369537
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
2-{[1-(4-Aminobutyl)-4-methyl-2-oxo-6-phenyl-1,2,5,6-tetrahydropyridin-3-yl](propyl)carbamoyl}acetic acid
CID 24873465
(2S,3S)-1-((S)-2-((S)-2-(tert-butoxycarbonyl)-3-phenylpropanamido)propanoyl)aziridine-2,3-dicarboxylic acid
CID 44411035
(2S,3S)-1-((R)-2-((S)-2-(tert-butoxycarbonyl)-3-phenylpropanamido)propanoyl)aziridine-2,3-dicarboxylic acid
CID 44411039
(2S,3S)-1-((S)-2-((R)-2-(tert-butoxycarbonyl)-3-phenylpropanamido)propanoyl)aziridine-2,3-dicarboxylic acid
CID 44411192
3-(Benzyl(tert-butoxycarbonyl)amino)propanoic acid
CID 2760953
tert-butyl N-((benzylcarbamoyl)methyl)carbamate
CID 10635340
N-({1-[N-(tert-butoxycarbonyl)-L-phenylalanyl]piperidin-4-yl}carbonyl)glycine
CID 16399717
(S)-2-(1-((S)-2-((tert-butoxycarbonyl)amino)-3-phenylpropanoyl)piperidine-4-carboxamido)propanoic acid
CID 17575332
3-(2-Amino-propionyl)-1-benzyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331738
(S)-tert-butyl 1-(benzylamino)-1,2-dioxoheptan-3-ylcarbamate
CID 44375741

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 14291858) is 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XSBJXBRTDHVKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13(14(19)20)11-18(4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 14291858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).