(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide

C12H22N2O3 — CID 89378021

IUPAC(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide
SMILESCC(C)[C@@H](C(=O)NC=O)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7(2)8(11(17)14-6-15)9(16)10(13)12(3,4)5/h6-8,10H,13H2,1-5H3,(H,14,15,17)/t8-,10-/m1/s1
InChIKeyMHSDAVQBMUUDFU-PSASIEDQSA-N
MW242.32 g/mol
LogP0.47
Rot. Bonds5

About (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide

(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide (PubChem CID 89378021) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide
PubChem CID89378021
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide
SMILESCC(C)[C@@H](C(=O)NC=O)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7(2)8(11(17)14-6-15)9(16)10(13)12(3,4)5/h6-8,10H,13H2,1-5H3,(H,14,15,17)/t8-,10-/m1/s1
InChIKeyMHSDAVQBMUUDFU-PSASIEDQSA-N
XLogP0.47
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide with MolForge

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Related Compounds

2-amino-N-formyl-3-methylbutanamide
CID 22035229
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
(2S)-2-amino-N-hydroxy-3,3-dimethylbutanamide
CID 63992597
(2S)-2-amino-N-(2,3-dimethylbutyl)-3,3-dimethylbutanamide
CID 64598491
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480
(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
CID 121405668
2-amino-N-(1-cyclopropylethyl)-3,3-dimethylbutanamide
CID 76893105
2-amino-N-(1-amino-1-oxopropan-2-yl)-3,3-dimethylbutanamide
CID 76893601
(2S)-2-amino-N',3,3-trimethylbutanehydrazide
CID 89289815
(2R)-2-amino-3,3-dimethyl-N-propan-2-ylsulfonylbutanamide
CID 103307829
2-amino-N-(2-hydroxy-4-methylpentyl)-3,3-dimethylbutanamide
CID 103827723
(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfinylpropyl)butanamide
CID 104865583

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide?
The IUPAC name of (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide (CID 89378021) is (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide.
What is the SMILES notation for (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide?
The canonical SMILES for (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide is CC(C)[C@@H](C(=O)NC=O)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide?
The InChIKey is MHSDAVQBMUUDFU-PSASIEDQSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)8(11(17)14-6-15)9(16)10(13)12(3,4)5/h6-8,10H,13H2,1-5H3,(H,14,15,17)/t8-,10-/m1/s1.
What are the key properties of (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide?
(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide has a molecular weight of 242.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 89378021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).