(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid

C15H19N3O6 — CID 100650393

IUPAC(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H19N3O6/c1-2-11(15(20)21)16-14(19)10-3-4-12(13(9-10)18(22)23)17-5-7-24-8-6-17/h3-4,9,11H,2,5-8H2,1H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyIPLVXDXEPSLYOU-NSHDSACASA-N
MW337.33 g/mol
LogP1.02
Rot. Bonds6

About (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid

(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid (PubChem CID 100650393) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
PubChem CID100650393
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H19N3O6/c1-2-11(15(20)21)16-14(19)10-3-4-12(13(9-10)18(22)23)17-5-7-24-8-6-17/h3-4,9,11H,2,5-8H2,1H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyIPLVXDXEPSLYOU-NSHDSACASA-N
XLogP1.02
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
N-[4-(furan-2-yl)butan-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 18110242
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 42957538
N-[3-(diethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 110839509
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid (CID 100650393) is (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is IPLVXDXEPSLYOU-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O6/c1-2-11(15(20)21)16-14(19)10-3-4-12(13(9-10)18(22)23)17-5-7-24-8-6-17/h3-4,9,11H,2,5-8H2,1H3,(H,16,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid?
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 337.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 100650393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).