2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid

C25H46F2N2O6 — CID 139451311

IUPAC2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)NCCCC(N)(C(=O)O)C(F)F
InChIInChI=1S/C25H46F2N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(30)34-20(2)35-24(33)29-19-16-18-25(28,22(26)27)23(31)32/h20,22H,3-19,28H2,1-2H3,(H,29,33)(H,31,32)
InChIKeySTARQYQGJWHTMT-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.91
Rot. Bonds22

About 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid

2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid (PubChem CID 139451311) has the molecular formula C25H46F2N2O6 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
PubChem CID139451311
Molecular FormulaC25H46F2N2O6
Molecular Weight508.65 g/mol
Exact Mass508.33
IUPAC Name2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)NCCCC(N)(C(=O)O)C(F)F
InChIInChI=1S/C25H46F2N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(30)34-20(2)35-24(33)29-19-16-18-25(28,22(26)27)23(31)32/h20,22H,3-19,28H2,1-2H3,(H,29,33)(H,31,32)
InChIKeySTARQYQGJWHTMT-UHFFFAOYSA-N
XLogP5.91
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.91
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'}

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Related Compounds

2-amino-2-(difluoromethyl)-5-[ethoxycarbonyl(undecanoyloxy)amino]pentanoic acid
CID 139451313
2-amino-2-(difluoromethyl)-5-(2-propylpentanoylamino)pentanoic acid;hydrochloride
CID 162377034
2-amino-2-(difluoromethyl)-5-(1,1,1-trifluorooctadecan-2-ylideneamino)pentanoic acid
CID 11155996
1-acetyloxyethyl hexadecanoate
CID 165389523
2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
CID 72958397
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
1-methoxyethyl hexadecanoate
CID 20514386

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid (CID 139451311) is 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid is CCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)NCCCC(N)(C(=O)O)C(F)F.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid?
The InChIKey is STARQYQGJWHTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F2N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(30)34-20(2)35-24(33)29-19-16-18-25(28,22(26)27)23(31)32/h20,22H,3-19,28H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid?
2-amino-2-(difluoromethyl)-5-(1-hexadecanoyloxyethoxycarbonylamino)pentanoic acid has a molecular weight of 508.65 g/mol, XLogP of 5.91, 22 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-hexadecanoyloxyethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 139451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).