2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid

C20H34F4N4O8 — CID 11261139

IUPAC2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid
SMILESNC(CCCNC(=O)OCCCCCCOC(=O)NCCCC(N)(C(=O)O)C(F)F)(C(=O)O)C(F)F
InChIInChI=1S/C20H34F4N4O8/c21-13(22)19(25,15(29)30)7-5-9-27-17(33)35-11-3-1-2-4-12-36-18(34)28-10-6-8-20(26,14(23)24)16(31)32/h13-14H,1-12,25-26H2,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyOSCBIQXIKHTKGH-UHFFFAOYSA-N
MW534.50 g/mol
LogP1.65
Rot. Bonds19

About 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid

2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid (PubChem CID 11261139) has the molecular formula C20H34F4N4O8 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid
PubChem CID11261139
Molecular FormulaC20H34F4N4O8
Molecular Weight534.50 g/mol
Exact Mass534.23
IUPAC Name2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid
SMILESNC(CCCNC(=O)OCCCCCCOC(=O)NCCCC(N)(C(=O)O)C(F)F)(C(=O)O)C(F)F
InChIInChI=1S/C20H34F4N4O8/c21-13(22)19(25,15(29)30)7-5-9-27-17(33)35-11-3-1-2-4-12-36-18(34)28-10-6-8-20(26,14(23)24)16(31)32/h13-14H,1-12,25-26H2,(H,27,33)(H,28,34)(H,29,30)(H,31,32)
InChIKeyOSCBIQXIKHTKGH-UHFFFAOYSA-N
XLogP1.65
TPSA203.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 122624779
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
CID 139451311
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
2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
2-amino-2-(difluoromethyl)-5-(2-propylpentanoylamino)pentanoic acid;hydrochloride
CID 162377034
2-ethyl-2-(2-fluorohexyl)-11-(hexadecoxycarbonylamino)undecanoic acid
CID 54373766
2-ethyl-4-fluoro-2-[6-(hexadecoxycarbonylamino)hexyl]octanoic acid
CID 57089111
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid?
The IUPAC name of 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid (CID 11261139) is 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid.
What is the SMILES notation for 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid?
The canonical SMILES for 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid is NC(CCCNC(=O)OCCCCCCOC(=O)NCCCC(N)(C(=O)O)C(F)F)(C(=O)O)C(F)F.
What is the InChIKey of 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid?
The InChIKey is OSCBIQXIKHTKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F4N4O8/c21-13(22)19(25,15(29)30)7-5-9-27-17(33)35-11-3-1-2-4-12-36-18(34)28-10-6-8-20(26,14(23)24)16(31)32/h13-14H,1-12,25-26H2,(H,27,33)(H,28,34)(H,29,30)(H,31,32).
What are the key properties of 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid?
2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid has a molecular weight of 534.50 g/mol, XLogP of 1.65, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[6-[(4-amino-4-carboxy-5,5-difluoropentyl)carbamoyloxy]hexoxycarbonylamino]-2-(difluoromethyl)pentanoic acid is sourced from PubChem (CID 11261139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).