2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

C19H28N2O6 — CID 175075361

IUPAC2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)N(Cc1ccccc1)C(CO)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-13(20(5)18(26)27-19(2,3)4)16(23)21(15(12-22)17(24)25)11-14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H,24,25)
InChIKeyDPYGNYGHUNVQCD-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.72
Rot. Bonds7

About 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175075361) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID175075361
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(C(=O)N(Cc1ccccc1)C(CO)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-13(20(5)18(26)27-19(2,3)4)16(23)21(15(12-22)17(24)25)11-14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H,24,25)
InChIKeyDPYGNYGHUNVQCD-UHFFFAOYSA-N
XLogP1.72
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
[benzyl-(2-phenylacetyl)amino] 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 162403873
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
methoxymethylbenzene;methyl 2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoylamino]acetate
CID 143769720
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (CID 175075361) is 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is CC(C(=O)N(Cc1ccccc1)C(CO)C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DPYGNYGHUNVQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-13(20(5)18(26)27-19(2,3)4)16(23)21(15(12-22)17(24)25)11-14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H,24,25).
What are the key properties of 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?
2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 380.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175075361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).