(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide

C17H27F2N3O2 — CID 69195604

IUPAC(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@@H](CNc1ccc(OC(F)F)cc1)NC(=O)[C@@H](N)CC(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-11(22-15(23)14(20)9-17(2,3)4)10-21-12-5-7-13(8-6-12)24-16(18)19/h5-8,11,14,16,21H,9-10,20H2,1-4H3,(H,22,23)/t11-,14-/m0/s1
InChIKeyJNWWTUHXLDEJHR-FZMZJTMJSA-N
MW343.42 g/mol
LogP2.97
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide

(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide (PubChem CID 69195604) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
PubChem CID69195604
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@@H](CNc1ccc(OC(F)F)cc1)NC(=O)[C@@H](N)CC(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-11(22-15(23)14(20)9-17(2,3)4)10-21-12-5-7-13(8-6-12)24-16(18)19/h5-8,11,14,16,21H,9-10,20H2,1-4H3,(H,22,23)/t11-,14-/m0/s1
InChIKeyJNWWTUHXLDEJHR-FZMZJTMJSA-N
XLogP2.97
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-[4-(difluoromethoxy)phenyl]-4,4-dimethylpentanamide
CID 107471121
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
N-butan-2-yl-2-[4-(difluoromethoxy)anilino]propanamide
CID 43244370
[(2S)-1-(4-methoxyanilino)propan-2-yl]carbamic acid
CID 141107988
(2S)-2-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 32554575
2-amino-N-[4-(difluoromethoxy)phenyl]butanediamide;hydrochloride
CID 119955811
(2S)-2-amino-3-cyclohexyl-N-[(2S)-1-(4-hydroxyanilino)propan-2-yl]propanamide
CID 69195150
(2S)-N-tert-butyl-2-[[4-(difluoromethoxy)phenyl]carbamoylamino]propanamide
CID 95298417
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
N-carbamoyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 43089723
1-[4-(difluoromethoxy)anilino]-3-(dimethylamino)propan-2-ol
CID 60900056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide (CID 69195604) is (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide is C[C@@H](CNc1ccc(OC(F)F)cc1)NC(=O)[C@@H](N)CC(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is JNWWTUHXLDEJHR-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-11(22-15(23)14(20)9-17(2,3)4)10-21-12-5-7-13(8-6-12)24-16(18)19/h5-8,11,14,16,21H,9-10,20H2,1-4H3,(H,22,23)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide?
(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 343.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 69195604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).