N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide

C12H17N3O3 — CID 120505135

IUPACN-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
SMILESC[C@@H](CN)NC(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(8-13)14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyJHBFVJFDUKRQLO-VIFPVBQESA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide

N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide (PubChem CID 120505135) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
PubChem CID120505135
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
SMILESC[C@@H](CN)NC(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(8-13)14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyJHBFVJFDUKRQLO-VIFPVBQESA-N
XLogP0.99
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-nitrophenyl)propanamide;hydrochloride
CID 119572628
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
CID 71972626
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide (CID 120505135) is N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide is C[C@@H](CN)NC(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide?
The InChIKey is JHBFVJFDUKRQLO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(8-13)14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide?
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide has a molecular weight of 251.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 120505135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).