benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid

C16H22F3N3O5 — CID 91976579

IUPACbenzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(N)C(=O)NNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C2HF3O2/c1-10(2)8-12(15)13(18)16-17-14(19)20-9-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,15H2,1-2H3,(H,16,18)(H,17,19);(H,6,7)
InChIKeyKUOXFVJOMSSDEY-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.95
Rot. Bonds5

About benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 91976579) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
PubChem CID91976579
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Namebenzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(N)C(=O)NNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C2HF3O2/c1-10(2)8-12(15)13(18)16-17-14(19)20-9-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,15H2,1-2H3,(H,16,18)(H,17,19);(H,6,7)
InChIKeyKUOXFVJOMSSDEY-UHFFFAOYSA-N
XLogP1.95
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid (CID 91976579) is benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid is CC(C)CC(N)C(=O)NNC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is KUOXFVJOMSSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C2HF3O2/c1-10(2)8-12(15)13(18)16-17-14(19)20-9-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12H,8-9,15H2,1-2H3,(H,16,18)(H,17,19);(H,6,7).
What are the key properties of benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 393.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91976579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).