2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid

C23H30N4O6 — CID 67504972

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ncccn1)C(=O)O
InChIInChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)27(21(31)33-23(4,5)6)17(18(28)29)15-26(16-11-8-7-9-12-16)19-24-13-10-14-25-19/h7-14,17H,15H2,1-6H3,(H,28,29)
InChIKeySGMGPTLPPJYEGB-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.24
Rot. Bonds6

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid (PubChem CID 67504972) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
PubChem CID67504972
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ncccn1)C(=O)O
InChIInChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)27(21(31)33-23(4,5)6)17(18(28)29)15-26(16-11-8-7-9-12-16)19-24-13-10-14-25-19/h7-14,17H,15H2,1-6H3,(H,28,29)
InChIKeySGMGPTLPPJYEGB-UHFFFAOYSA-N
XLogP4.24
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
CID 153102690
(2R)-2-amino-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 142764632
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-[N-(1,3-thiazol-2-yl)anilino]propanoic acid
CID 69379085
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
CID 157153811
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid (CID 67504972) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ncccn1)C(=O)O.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The InChIKey is SGMGPTLPPJYEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-22(2,3)32-20(30)27(21(31)33-23(4,5)6)17(18(28)29)15-26(16-11-8-7-9-12-16)19-24-13-10-14-25-19/h7-14,17H,15H2,1-6H3,(H,28,29).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid is sourced from PubChem (CID 67504972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).