methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate

C17H25FN2O3 — CID 126627391

IUPACmethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](C[C@H](C)C(=O)OC)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O3/c1-11(17(22)23-4)9-15(19-3)16(21)20-12(2)10-13-5-7-14(18)8-6-13/h5-8,11-12,15,19H,9-10H2,1-4H3,(H,20,21)/t11-,12?,15-/m0/s1
InChIKeyMOMQOAJUZMBEGJ-BQELKBSMSA-N
MW324.40 g/mol
LogP1.66
Rot. Bonds8

About methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate

methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate (PubChem CID 126627391) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate
PubChem CID126627391
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Namemethyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](C[C@H](C)C(=O)OC)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H25FN2O3/c1-11(17(22)23-4)9-15(19-3)16(21)20-12(2)10-13-5-7-14(18)8-6-13/h5-8,11-12,15,19H,9-10H2,1-4H3,(H,20,21)/t11-,12?,15-/m0/s1
InChIKeyMOMQOAJUZMBEGJ-BQELKBSMSA-N
XLogP1.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
methyl N-[1-[1-(4-fluorophenyl)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47077305
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxybutanamide
CID 63008409
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 76981965
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate?
The IUPAC name of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate (CID 126627391) is methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate.
What is the SMILES notation for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate?
The canonical SMILES for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate is CN[C@@H](C[C@H](C)C(=O)OC)C(=O)NC(C)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate?
The InChIKey is MOMQOAJUZMBEGJ-BQELKBSMSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-11(17(22)23-4)9-15(19-3)16(21)20-12(2)10-13-5-7-14(18)8-6-13/h5-8,11-12,15,19H,9-10H2,1-4H3,(H,20,21)/t11-,12?,15-/m0/s1.
What are the key properties of methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate?
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate has a molecular weight of 324.40 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 126627391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).