2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid

C14H24F2N2O6 — CID 122624779

IUPAC2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC(OC(=O)NCCCC(N)(C(=O)O)C(F)F)OC(=O)C(C)(C)C
InChIInChI=1S/C14H24F2N2O6/c1-8(23-11(21)13(2,3)4)24-12(22)18-7-5-6-14(17,9(15)16)10(19)20/h8-9H,5-7,17H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyMKNLMKCPVHWYLY-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.48
Rot. Bonds8

About 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid

2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (PubChem CID 122624779) has the molecular formula C14H24F2N2O6 and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
PubChem CID122624779
Molecular FormulaC14H24F2N2O6
Molecular Weight354.35 g/mol
Exact Mass354.16
IUPAC Name2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC(OC(=O)NCCCC(N)(C(=O)O)C(F)F)OC(=O)C(C)(C)C
InChIInChI=1S/C14H24F2N2O6/c1-8(23-11(21)13(2,3)4)24-12(22)18-7-5-6-14(17,9(15)16)10(19)20/h8-9H,5-7,17H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyMKNLMKCPVHWYLY-UHFFFAOYSA-N
XLogP1.48
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid
CID 11261139
2-amino-2-(difluoromethyl)-5-(2-propylpentanoylamino)pentanoic acid;hydrochloride
CID 162377034
2-amino-2-(difluoromethyl)-5-(tetradecanoylamino)pentanoic acid
CID 22234735
2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
CID 72958397
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
CID 87459395
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
methyl 2,6-diamino-2-(difluoromethyl)hexanoate
CID 13315051
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (CID 122624779) is 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is CC(OC(=O)NCCCC(N)(C(=O)O)C(F)F)OC(=O)C(C)(C)C.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The InChIKey is MKNLMKCPVHWYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O6/c1-8(23-11(21)13(2,3)4)24-12(22)18-7-5-6-14(17,9(15)16)10(19)20/h8-9H,5-7,17H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid has a molecular weight of 354.35 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 122624779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).