(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide

C13H16N4O5 — CID 136742387

IUPAC(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
SMILESC[C@H](N)C(=O)N1COC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O5/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1
InChIKeyIGHAJPBICBBVNH-KWQFWETISA-N
MW308.29 g/mol
LogP0.07
Rot. Bonds4

About (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide

(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 136742387) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
PubChem CID136742387
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
SMILESC[C@H](N)C(=O)N1COC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O5/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1
InChIKeyIGHAJPBICBBVNH-KWQFWETISA-N
XLogP0.07
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.07
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

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 136742385
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
CID 142076307
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide (CID 136742387) is (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide is C[C@H](N)C(=O)N1COC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide?
The InChIKey is IGHAJPBICBBVNH-KWQFWETISA-N. The full InChI is InChI=1S/C13H16N4O5/c1-8(14)13(19)16-7-22-6-11(16)12(18)15-9-2-4-10(5-3-9)17(20)21/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)/t8-,11-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide?
(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 308.29 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 136742387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).