(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide

C15H19N3O4 — CID 7865335

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-10(2)15(4,9-16)17-14(19)11(3)22-13-7-5-6-12(8-13)18(20)21/h5-8,10-11H,1-4H3,(H,17,19)/t11-,15+/m0/s1
InChIKeyOOTQHLZYHAJPFM-XHDPSFHLSA-N
MW305.33 g/mol
LogP2.42
Rot. Bonds6

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide (PubChem CID 7865335) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
PubChem CID7865335
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O4/c1-10(2)15(4,9-16)17-14(19)11(3)22-13-7-5-6-12(8-13)18(20)21/h5-8,10-11H,1-4H3,(H,17,19)/t11-,15+/m0/s1
InChIKeyOOTQHLZYHAJPFM-XHDPSFHLSA-N
XLogP2.42
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-(3-tert-butylphenoxy)-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 112786159
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
N-(fluoren-9-ylideneamino)-2-(3-nitrophenoxy)propanamide
CID 5083681
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
N-(2-cyano-3-methylbutan-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 75389379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide (CID 7865335) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide is CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide?
The InChIKey is OOTQHLZYHAJPFM-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(2)15(4,9-16)17-14(19)11(3)22-13-7-5-6-12(8-13)18(20)21/h5-8,10-11H,1-4H3,(H,17,19)/t11-,15+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide has a molecular weight of 305.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide is sourced from PubChem (CID 7865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).