(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid

C15H21N3O7 — CID 7592630

IUPAC(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O7/c1-3-25-10-4-5-11(13(6-10)18(23)24)17-14(20)7-12(15(21)22)16-8-9(2)19/h4-6,9,12,16,19H,3,7-8H2,1-2H3,(H,17,20)(H,21,22)/t9-,12-/m1/s1
InChIKeyXCMOIWYHJHVFFS-BXKDBHETSA-N
MW355.35 g/mol
LogP0.75
Rot. Bonds10

About (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid

(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 7592630) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID7592630
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O7/c1-3-25-10-4-5-11(13(6-10)18(23)24)17-14(20)7-12(15(21)22)16-8-9(2)19/h4-6,9,12,16,19H,3,7-8H2,1-2H3,(H,17,20)(H,21,22)/t9-,12-/m1/s1
InChIKeyXCMOIWYHJHVFFS-BXKDBHETSA-N
XLogP0.75
TPSA151.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 7592630) is (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid is CCOc1ccc(NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is XCMOIWYHJHVFFS-BXKDBHETSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-3-25-10-4-5-11(13(6-10)18(23)24)17-14(20)7-12(15(21)22)16-8-9(2)19/h4-6,9,12,16,19H,3,7-8H2,1-2H3,(H,17,20)(H,21,22)/t9-,12-/m1/s1.
What are the key properties of (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 355.35 g/mol, XLogP of 0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7592630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).