2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate

C29H46FN4O9+ — CID 11957787

IUPAC2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
SMILESCC(=O)OCC[N+](C)(C)C.COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIInChI=1S/C22H30FN3O7.C7H16NO2/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4;1-7(9)10-6-5-8(2,3)4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31);5-6H2,1-4H3/q;+1/t14-,16-,19-;/m0./s1
InChIKeyDWPOPXRCTPRKRC-CRPKPBDHSA-N
MW613.70 g/mol
LogP1.28
Rot. Bonds15

About 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate

2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate (PubChem CID 11957787) has the molecular formula C29H46FN4O9+ and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
PubChem CID11957787
Molecular FormulaC29H46FN4O9+
Molecular Weight613.70 g/mol
Exact Mass613.32
IUPAC Name2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
SMILESCC(=O)OCC[N+](C)(C)C.COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIInChI=1S/C22H30FN3O7.C7H16NO2/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4;1-7(9)10-6-5-8(2,3)4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31);5-6H2,1-4H3/q;+1/t14-,16-,19-;/m0./s1
InChIKeyDWPOPXRCTPRKRC-CRPKPBDHSA-N
XLogP1.28
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
CID 18725857

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate (CID 11957787) is 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate is CC(=O)OCC[N+](C)(C)C.COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF.
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate?
The InChIKey is DWPOPXRCTPRKRC-CRPKPBDHSA-N. The full InChI is InChI=1S/C22H30FN3O7.C7H16NO2/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4;1-7(9)10-6-5-8(2,3)4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31);5-6H2,1-4H3/q;+1/t14-,16-,19-;/m0./s1.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate?
2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate has a molecular weight of 613.70 g/mol, XLogP of 1.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 11957787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).