(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid

C19H22N4O5 — CID 119368767

IUPAC(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
SMILESCC(Nc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C19H22N4O5/c1-11(2)17(19(25)26)22-18(24)13-7-8-15(16(10-13)23(27)28)21-12(3)14-6-4-5-9-20-14/h4-12,17,21H,1-3H3,(H,22,24)(H,25,26)/t12?,17-/m1/s1
InChIKeyBZSRNTZEMMJFSW-RGUGMKFQSA-N
MW386.41 g/mol
LogP3.00
Rot. Bonds8

About (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid

(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid (PubChem CID 119368767) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
PubChem CID119368767
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
SMILESCC(Nc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C19H22N4O5/c1-11(2)17(19(25)26)22-18(24)13-7-8-15(16(10-13)23(27)28)21-12(3)14-6-4-5-9-20-14/h4-12,17,21H,1-3H3,(H,22,24)(H,25,26)/t12?,17-/m1/s1
InChIKeyBZSRNTZEMMJFSW-RGUGMKFQSA-N
XLogP3.00
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid (CID 119368767) is (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid is CC(Nc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid?
The InChIKey is BZSRNTZEMMJFSW-RGUGMKFQSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11(2)17(19(25)26)22-18(24)13-7-8-15(16(10-13)23(27)28)21-12(3)14-6-4-5-9-20-14/h4-12,17,21H,1-3H3,(H,22,24)(H,25,26)/t12?,17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid has a molecular weight of 386.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119368767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).