methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C14H24FN3O4 — CID 175458129

IUPACmethyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(N)CC(C)(C)F
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9?,10?/m0/s1
InChIKeyAKATVIQBIFTVGO-IDKOKCKLSA-N
MW317.36 g/mol
LogP-0.36
Rot. Bonds7

About methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 175458129) has the molecular formula C14H24FN3O4 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID175458129
Molecular FormulaC14H24FN3O4
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Namemethyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(N)CC(C)(C)F
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9?,10?/m0/s1
InChIKeyAKATVIQBIFTVGO-IDKOKCKLSA-N
XLogP-0.36
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

2-Ethylhexyl pyroglutamate
CID 107251
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 11380628
methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate hydrochloride
CID 155487501
H-D-Pyr-D-Leu-D-Pro-OMe
CID 44377252
Pyroglutamylleucine methyl ester
CID 13875150
Methyl (S)-2-amino-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844233
methyl (2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidine-2-carboxylate
CID 177853144
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
Antiviral agent 5
CID 162413292
methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate
CID 11941855
methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 102117540
methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate
CID 15227994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 175458129) is methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(N)CC(C)(C)F.
What is the InChIKey of methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is AKATVIQBIFTVGO-IDKOKCKLSA-N. The full InChI is InChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9?,10?/m0/s1.
What are the key properties of methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 317.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 175458129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).