2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid

C8H16F2N6O4 — CID 174452815

IUPAC2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid
SMILESNC(=O)N(N)CCCC(C(=O)O)(C(F)F)N(N)C(N)=O
InChIInChI=1S/C8H16F2N6O4/c9-4(10)8(5(17)18,16(14)7(12)20)2-1-3-15(13)6(11)19/h4H,1-3,13-14H2,(H2,11,19)(H2,12,20)(H,17,18)
InChIKeyUEQGNMZWGYYCSE-UHFFFAOYSA-N
MW298.25 g/mol
LogP-1.64
Rot. Bonds7

About 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid

2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid (PubChem CID 174452815) has the molecular formula C8H16F2N6O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid
PubChem CID174452815
Molecular FormulaC8H16F2N6O4
Molecular Weight298.25 g/mol
Exact Mass298.12
IUPAC Name2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid
SMILESNC(=O)N(N)CCCC(C(=O)O)(C(F)F)N(N)C(N)=O
InChIInChI=1S/C8H16F2N6O4/c9-4(10)8(5(17)18,16(14)7(12)20)2-1-3-15(13)6(11)19/h4H,1-3,13-14H2,(H2,11,19)(H2,12,20)(H,17,18)
InChIKeyUEQGNMZWGYYCSE-UHFFFAOYSA-N
XLogP-1.64
TPSA182.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-[28-[amino(carbamoyl)amino]octacosyl]urea
CID 174875426
1-amino-1-[5-[amino(carbamoyl)amino]pentyl]urea;dihydrochloride
CID 174463274
1-amino-1-[3-[3-[amino(carbamoyl)amino]propylamino]propyl]urea
CID 174815065
1-amino-1-[10-[amino(carbamoyl)amino]-5-hydroxydecyl]urea
CID 174619807
5-[amino(carbamoyl)amino]-2-[[amino(carbamoyl)amino]methyl]pentanoic acid;dihydrochloride
CID 174417262
1-amino-1-[8-[amino(carbamoyl)amino]-4-(2-aminoethyl)octyl]urea
CID 174894318
1-amino-1-[5-[amino(carbamoyl)amino]-3-oxopentyl]urea
CID 174870360
2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanoic acid
CID 65254635
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
2-amino-2-ethyl-5-[methyl(2-methylpropyl)amino]pentanoic acid
CID 106805714

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid?
The IUPAC name of 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid (CID 174452815) is 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid.
What is the SMILES notation for 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid?
The canonical SMILES for 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid is NC(=O)N(N)CCCC(C(=O)O)(C(F)F)N(N)C(N)=O.
What is the InChIKey of 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid?
The InChIKey is UEQGNMZWGYYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N6O4/c9-4(10)8(5(17)18,16(14)7(12)20)2-1-3-15(13)6(11)19/h4H,1-3,13-14H2,(H2,11,19)(H2,12,20)(H,17,18).
What are the key properties of 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid?
2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid has a molecular weight of 298.25 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[amino(carbamoyl)amino]-2-(difluoromethyl)pentanoic acid is sourced from PubChem (CID 174452815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).