3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid

C18H27N3O7 — CID 175471473

IUPAC3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(=O)O
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-15(24)21(16(25)28-18(4,5)6)14-19-10-11(8-9-12(22)23)13(20-14)26-7/h10H,8-9H2,1-7H3,(H,22,23)
InChIKeyKZCLBCQYHLZXMN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid

3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid (PubChem CID 175471473) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid
PubChem CID175471473
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(=O)O
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-15(24)21(16(25)28-18(4,5)6)14-19-10-11(8-9-12(22)23)13(20-14)26-7/h10H,8-9H2,1-7H3,(H,22,23)
InChIKeyKZCLBCQYHLZXMN-UHFFFAOYSA-N
XLogP3.18
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164908342
[5-(3,3-Difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 169225661
3-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 83825394
3-(2,4-Dimethoxypyrimidin-5-yl)propyl acetate
CID 125494010
4-(2,4-Dimethoxypyrimidin-5-yl)butan-2-one
CID 15716996
2-[[2-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid
CID 22036112
2-(2-[N,N-bis(tert-butoxycarbonyl)amino]-pyrimidin-5-ylmethyl)-acrylic acid ethyl ester
CID 54446966
3-(2,4-Diethoxypyrimidin-5-yl)propanoic acid
CID 68741114
Methyl 3-(2,4-dimethoxypyrimidin-5-yl)propanoate
CID 68844979
tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164907999
Ethyl 2-amino-4-methoxy-5-pyrimidinepropanoate
CID 164908000
Ethyl 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoate
CID 164908159

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid (CID 175471473) is 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(=O)O.
What is the InChIKey of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid?
The InChIKey is KZCLBCQYHLZXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-17(2,3)27-15(24)21(16(25)28-18(4,5)6)14-19-10-11(8-9-12(22)23)13(20-14)26-7/h10H,8-9H2,1-7H3,(H,22,23).
What are the key properties of 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid?
3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxypyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 175471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).