6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid

C19H23FN2O7 — CID 87754234

IUPAC6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF
InChIInChI=1S/C19H23FN2O7/c1-11(2)16(22-19(28)29-10-12-6-4-3-5-7-12)18(27)21-13(8-15(24)25)17(26)14(23)9-20/h3-7,11,13,16H,8-10H2,1-2H3,(H,21,27)(H,22,28)(H,24,25)/t13?,16-/m0/s1
InChIKeyJGFIJJJVACMQII-VYIIXAMBSA-N
MW410.40 g/mol
LogP1.00
Rot. Bonds11

About 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid

6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid (PubChem CID 87754234) has the molecular formula C19H23FN2O7 and a molecular weight of 410.40 g/mol. Its IUPAC name is 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
PubChem CID87754234
Molecular FormulaC19H23FN2O7
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF
InChIInChI=1S/C19H23FN2O7/c1-11(2)16(22-19(28)29-10-12-6-4-3-5-7-12)18(27)21-13(8-15(24)25)17(26)14(23)9-20/h3-7,11,13,16H,8-10H2,1-2H3,(H,21,27)(H,22,28)(H,24,25)/t13?,16-/m0/s1
InChIKeyJGFIJJJVACMQII-VYIIXAMBSA-N
XLogP1.00
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 24866709
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
CID 24866377
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The IUPAC name of 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid (CID 87754234) is 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid.
What is the SMILES notation for 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The canonical SMILES for 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF.
What is the InChIKey of 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The InChIKey is JGFIJJJVACMQII-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H23FN2O7/c1-11(2)16(22-19(28)29-10-12-6-4-3-5-7-12)18(27)21-13(8-15(24)25)17(26)14(23)9-20/h3-7,11,13,16H,8-10H2,1-2H3,(H,21,27)(H,22,28)(H,24,25)/t13?,16-/m0/s1.
What are the key properties of 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid has a molecular weight of 410.40 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid is sourced from PubChem (CID 87754234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).