[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid

C18H26F3N3O3 — CID 21308380

IUPAC[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](CCN(CCCCNC(=O)C(F)(F)F)Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H26F3N3O3/c1-14(23-17(26)27)9-12-24(13-15-7-3-2-4-8-15)11-6-5-10-22-16(25)18(19,20)21/h2-4,7-8,14,23H,5-6,9-13H2,1H3,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyBSZGEZFWUJSDNA-CQSZACIVSA-N
MW389.42 g/mol
LogP2.99
Rot. Bonds11

About [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid

[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid (PubChem CID 21308380) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
PubChem CID21308380
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
SMILESC[C@H](CCN(CCCCNC(=O)C(F)(F)F)Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H26F3N3O3/c1-14(23-17(26)27)9-12-24(13-15-7-3-2-4-8-15)11-6-5-10-22-16(25)18(19,20)21/h2-4,7-8,14,23H,5-6,9-13H2,1H3,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyBSZGEZFWUJSDNA-CQSZACIVSA-N
XLogP2.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid (CID 21308380) is [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid is C[C@H](CCN(CCCCNC(=O)C(F)(F)F)Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
The InChIKey is BSZGEZFWUJSDNA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-14(23-17(26)27)9-12-24(13-15-7-3-2-4-8-15)11-6-5-10-22-16(25)18(19,20)21/h2-4,7-8,14,23H,5-6,9-13H2,1H3,(H,22,25)(H,26,27)/t14-/m1/s1.
What are the key properties of [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid?
[(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid has a molecular weight of 389.42 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[benzyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 21308380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).