benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate

C24H29FN2O5 — CID 57022051

IUPACbenzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C=O)CCOc1ccccc1F
InChIInChI=1S/C24H29FN2O5/c1-17(2)14-21(26)23(29)27(24(30)32-16-18-8-4-3-5-9-18)19(15-28)12-13-31-22-11-7-6-10-20(22)25/h3-11,15,17,19,21H,12-14,16,26H2,1-2H3/t19?,21-/m0/s1
InChIKeyVERAZEFNWRLUAX-QWAKEFERSA-N
MW444.50 g/mol
LogP3.70
Rot. Bonds11

About benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate (PubChem CID 57022051) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate
PubChem CID57022051
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Namebenzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C=O)CCOc1ccccc1F
InChIInChI=1S/C24H29FN2O5/c1-17(2)14-21(26)23(29)27(24(30)32-16-18-8-4-3-5-9-18)19(15-28)12-13-31-22-11-7-6-10-20(22)25/h3-11,15,17,19,21H,12-14,16,26H2,1-2H3/t19?,21-/m0/s1
InChIKeyVERAZEFNWRLUAX-QWAKEFERSA-N
XLogP3.70
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-4-methylpentanamide
CID 110482461
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
CID 90704407
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate (CID 57022051) is benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C=O)CCOc1ccccc1F.
What is the InChIKey of benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate?
The InChIKey is VERAZEFNWRLUAX-QWAKEFERSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-17(2)14-21(26)23(29)27(24(30)32-16-18-8-4-3-5-9-18)19(15-28)12-13-31-22-11-7-6-10-20(22)25/h3-11,15,17,19,21H,12-14,16,26H2,1-2H3/t19?,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate has a molecular weight of 444.50 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57022051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).