(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid

C12H16N4O7 — CID 164610461

IUPAC(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H16N4O7/c1-3-23-12(20)8(4-11(18)19)14-9(17)6-15-7(2)13-5-10(15)16(21)22/h5,8H,3-4,6H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyFYJKRDVMKNXEOQ-QMMMGPOBSA-N
MW328.28 g/mol
LogP-0.38
Rot. Bonds8

About (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid

(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 164610461) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID164610461
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)NC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H16N4O7/c1-3-23-12(20)8(4-11(18)19)14-9(17)6-15-7(2)13-5-10(15)16(21)22/h5,8H,3-4,6H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyFYJKRDVMKNXEOQ-QMMMGPOBSA-N
XLogP-0.38
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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 (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid (CID 164610461) is (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid is CCOC(=O)[C@H](CC(=O)O)NC(=O)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is FYJKRDVMKNXEOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N4O7/c1-3-23-12(20)8(4-11(18)19)14-9(17)6-15-7(2)13-5-10(15)16(21)22/h5,8H,3-4,6H2,1-2H3,(H,14,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid?
(3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 328.28 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethoxy-3-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).