(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide

C15H21N3O5 — CID 8648080

IUPAC(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H21N3O5/c1-4-7-16-15(20)11(3)17-14(19)9-23-12-5-6-13(18(21)22)10(2)8-12/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyYNWSYPNWAWTARE-NSHDSACASA-N
MW323.35 g/mol
LogP1.31
Rot. Bonds8

About (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 8648080) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID8648080
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H21N3O5/c1-4-7-16-15(20)11(3)17-14(19)9-23-12-5-6-13(18(21)22)10(2)8-12/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyYNWSYPNWAWTARE-NSHDSACASA-N
XLogP1.31
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 17404295
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide (CID 8648080) is (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is YNWSYPNWAWTARE-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O5/c1-4-7-16-15(20)11(3)17-14(19)9-23-12-5-6-13(18(21)22)10(2)8-12/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 323.35 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).