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

C15H21NO4 — CID 22614206

IUPAC2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyZYCITKXROAFBAR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.45
Rot. Bonds5

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

2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22614206) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22614206
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyZYCITKXROAFBAR-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
2-Benzyl-N-carboxymethyl-malonamic acid
CID 10131193
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557662
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557663
(S)-2-((R)-2-Carboxy-3-phenylpropanamido)-4-methylpentanoic acid
CID 22461952
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
2-(4-((((Tert-butoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2755983
N-alpha-t-Butyloxycarbonyl-L-biphenylalanine (Boc-L-Bip-OH)
CID 2761796

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22614206) is 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZYCITKXROAFBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22614206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).