2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H21NO4 — CID 53399063

IUPAC2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(13(17)18)16(14(19)20-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,18)
InChIKeyMYGPVQDUOSMACR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds4

About 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 53399063) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID53399063
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(13(17)18)16(14(19)20-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,18)
InChIKeyMYGPVQDUOSMACR-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
CID 82045233
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175075361
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 53399063) is 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is MYGPVQDUOSMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(13(17)18)16(14(19)20-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 53399063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).