(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid

C21H33N3O8 — CID 142661303

IUPAC(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H33N3O8/c1-19(2,3)30-16(27)23-12-22-11-13(23)10-14(15(25)26)24(17(28)31-20(4,5)6)18(29)32-21(7,8)9/h11-12,14H,10H2,1-9H3,(H,25,26)/t14-/m0/s1
InChIKeyLAEQITOVEWKJKE-AWEZNQCLSA-N
MW455.51 g/mol
LogP3.83
Rot. Bonds4

About (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid

(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid (PubChem CID 142661303) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
PubChem CID142661303
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H33N3O8/c1-19(2,3)30-16(27)23-12-22-11-13(23)10-14(15(25)26)24(17(28)31-20(4,5)6)18(29)32-21(7,8)9/h11-12,14H,10H2,1-9H3,(H,25,26)/t14-/m0/s1
InChIKeyLAEQITOVEWKJKE-AWEZNQCLSA-N
XLogP3.83
TPSA137.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[2-amino-3-[2-[2-(dimethylamino)-2-oxoethoxy]ethylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 129095555
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 91201231
tert-butyl 5-[2-amino-6-[2-(dihexadecylamino)-2-oxoethoxy]-3-oxohexyl]imidazole-1-carboxylate
CID 162182700
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 22838445
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 67504972
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 56605020
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid (CID 142661303) is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid?
The InChIKey is LAEQITOVEWKJKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-19(2,3)30-16(27)23-12-22-11-13(23)10-14(15(25)26)24(17(28)31-20(4,5)6)18(29)32-21(7,8)9/h11-12,14H,10H2,1-9H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid?
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid has a molecular weight of 455.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 142661303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).