2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid

C16H27N3O6 — CID 175079357

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1C=C(CC(=O)O)N(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O6/c1-15(2,3)24-13(22)9-18-8-11(7-12(20)21)19(10-18)17-14(23)25-16(4,5)6/h8H,7,9-10H2,1-6H3,(H,17,23)(H,20,21)
InChIKeyNGONVWHGPQNWMX-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.66
Rot. Bonds5

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid (PubChem CID 175079357) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid
PubChem CID175079357
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1C=C(CC(=O)O)N(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O6/c1-15(2,3)24-13(22)9-18-8-11(7-12(20)21)19(10-18)17-14(23)25-16(4,5)6/h8H,7,9-10H2,1-6H3,(H,17,23)(H,20,21)
InChIKeyNGONVWHGPQNWMX-UHFFFAOYSA-N
XLogP1.66
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate
CID 162373517
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,5-triazin-2-yl]acetic acid
CID 53416267
tert-butyl N-(2-oxo-3-trimethylsilylimidazolidin-1-yl)carbamate
CID 14278942
2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
tert-butyl N-[4-(methylamino)-2,3-dihydropyrrol-1-yl]carbamate
CID 175371073

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid (CID 175079357) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid is CC(C)(C)OC(=O)CN1C=C(CC(=O)O)N(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid?
The InChIKey is NGONVWHGPQNWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-15(2,3)24-13(22)9-18-8-11(7-12(20)21)19(10-18)17-14(23)25-16(4,5)6/h8H,7,9-10H2,1-6H3,(H,17,23)(H,20,21).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-imidazol-4-yl]acetic acid is sourced from PubChem (CID 175079357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).