pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate

C27H42N2O9 — CID 71665162

IUPACpentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate
SMILESCCC(CC)OC(=O)[C@](C)(C(=O)c1ccc(OC)c(OC)c1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N2O9/c1-12-18(13-2)36-22(31)27(9,21(30)17-14-15-19(34-10)20(16-17)35-11)29(24(33)38-26(6,7)8)28-23(32)37-25(3,4)5/h14-16,18H,12-13H2,1-11H3,(H,28,32)/t27-/m0/s1
InChIKeyUKQFTUJJBJIEPA-MHZLTWQESA-N
MW538.64 g/mol
LogP5.05
Rot. Bonds9

About pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate

pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate (PubChem CID 71665162) has the molecular formula C27H42N2O9 and a molecular weight of 538.64 g/mol. Its IUPAC name is pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate
PubChem CID71665162
Molecular FormulaC27H42N2O9
Molecular Weight538.64 g/mol
Exact Mass538.29
IUPAC Namepentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate
SMILESCCC(CC)OC(=O)[C@](C)(C(=O)c1ccc(OC)c(OC)c1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N2O9/c1-12-18(13-2)36-22(31)27(9,21(30)17-14-15-19(34-10)20(16-17)35-11)29(24(33)38-26(6,7)8)28-23(32)37-25(3,4)5/h14-16,18H,12-13H2,1-11H3,(H,28,32)/t27-/m0/s1
InChIKeyUKQFTUJJBJIEPA-MHZLTWQESA-N
XLogP5.05
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate?
The IUPAC name of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate (CID 71665162) is pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate.
What is the SMILES notation for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate?
The canonical SMILES for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate is CCC(CC)OC(=O)[C@](C)(C(=O)c1ccc(OC)c(OC)c1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate?
The InChIKey is UKQFTUJJBJIEPA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H42N2O9/c1-12-18(13-2)36-22(31)27(9,21(30)17-14-15-19(34-10)20(16-17)35-11)29(24(33)38-26(6,7)8)28-23(32)37-25(3,4)5/h14-16,18H,12-13H2,1-11H3,(H,28,32)/t27-/m0/s1.
What are the key properties of pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate?
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate has a molecular weight of 538.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoate is sourced from PubChem (CID 71665162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).