[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

C17H23F2N3O5 — CID 9308291

IUPAC[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H23F2N3O5/c1-11(26-14(23)9-3-2-6-10-21-17(20)25)15(24)22-12-7-4-5-8-13(12)27-16(18)19/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,24)(H3,20,21,25)/t11-/m0/s1
InChIKeyQNQCIGRMZICXFE-NSHDSACASA-N
MW387.38 g/mol
LogP2.39
Rot. Bonds11

About [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (PubChem CID 9308291) has the molecular formula C17H23F2N3O5 and a molecular weight of 387.38 g/mol. Its IUPAC name is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
PubChem CID9308291
Molecular FormulaC17H23F2N3O5
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Name[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H23F2N3O5/c1-11(26-14(23)9-3-2-6-10-21-17(20)25)15(24)22-12-7-4-5-8-13(12)27-16(18)19/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,24)(H3,20,21,25)/t11-/m0/s1
InChIKeyQNQCIGRMZICXFE-NSHDSACASA-N
XLogP2.39
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate with MolForge

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308275
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46625284
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(carbamoylamino)propanoate
CID 8641965
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46618680
[(2R)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 3-(carbamoylamino)propanoate
CID 8955477
4-[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 8946649
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622069

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (CID 9308291) is [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is C[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The InChIKey is QNQCIGRMZICXFE-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F2N3O5/c1-11(26-14(23)9-3-2-6-10-21-17(20)25)15(24)22-12-7-4-5-8-13(12)27-16(18)19/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,24)(H3,20,21,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate has a molecular weight of 387.38 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 9308291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).