N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide

C12H17N3O5 — CID 120507649

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)N[C@@H](C)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(6-13)14-12(16)7-20-9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyALSCKEBHDGFQSF-QMMMGPOBSA-N
MW283.28 g/mol
LogP0.45
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide

N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide (PubChem CID 120507649) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
PubChem CID120507649
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)N[C@@H](C)CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-8(6-13)14-12(16)7-20-9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)/t8-/m0/s1
InChIKeyALSCKEBHDGFQSF-QMMMGPOBSA-N
XLogP0.45
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.45
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

2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
2-(3-methoxy-4-nitrophenoxy)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 95165026
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
N-(1-aminopropan-2-yl)-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide;hydrochloride
CID 119582603
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 119406208
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
N-(1-aminopropan-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 110834177
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 48849646
N-[(2S)-1-aminopropan-2-yl]-2-(3,4-dimethylphenoxy)acetamide;hydrochloride
CID 120507366
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide (CID 120507649) is N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide is COc1cc(OCC(=O)N[C@@H](C)CN)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The InChIKey is ALSCKEBHDGFQSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(6-13)14-12(16)7-20-9-3-4-10(15(17)18)11(5-9)19-2/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide has a molecular weight of 283.28 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide is sourced from PubChem (CID 120507649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).