3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid

C18H27N3O9 — CID 158207291

IUPAC3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
SMILESCC(N)CC(=O)O.COc1cc(COC(=O)NC(C)CC(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O7.C4H9NO2/c1-8-4-11(16(20)21)10(6-12(8)22-3)7-23-14(19)15-9(2)5-13(17)18;1-3(5)2-4(6)7/h4,6,9H,5,7H2,1-3H3,(H,15,19)(H,17,18);3H,2,5H2,1H3,(H,6,7)
InChIKeyGBQMOQJWZUFFLL-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.81
Rot. Bonds9

About 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid

3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid (PubChem CID 158207291) has the molecular formula C18H27N3O9 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
PubChem CID158207291
Molecular FormulaC18H27N3O9
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
SMILESCC(N)CC(=O)O.COc1cc(COC(=O)NC(C)CC(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O7.C4H9NO2/c1-8-4-11(16(20)21)10(6-12(8)22-3)7-23-14(19)15-9(2)5-13(17)18;1-3(5)2-4(6)7/h4,6,9H,5,7H2,1-3H3,(H,15,19)(H,17,18);3H,2,5H2,1H3,(H,6,7)
InChIKeyGBQMOQJWZUFFLL-UHFFFAOYSA-N
XLogP1.81
TPSA191.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid?
The IUPAC name of 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid (CID 158207291) is 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid is CC(N)CC(=O)O.COc1cc(COC(=O)NC(C)CC(=O)O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid?
The InChIKey is GBQMOQJWZUFFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7.C4H9NO2/c1-8-4-11(16(20)21)10(6-12(8)22-3)7-23-14(19)15-9(2)5-13(17)18;1-3(5)2-4(6)7/h4,6,9H,5,7H2,1-3H3,(H,15,19)(H,17,18);3H,2,5H2,1H3,(H,6,7).
What are the key properties of 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid?
3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid has a molecular weight of 429.43 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 158207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).