5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid

C18H25FN2O5 — CID 170318118

IUPAC5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
SMILESCC(C)C(CNC(CC(=O)O)C(=O)CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25FN2O5/c1-12(2)15(10-20-14(8-17(23)24)16(22)9-19)21-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyNFBHGEYPVHFKAC-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.91
Rot. Bonds11

About 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid (PubChem CID 170318118) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
PubChem CID170318118
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Name5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
SMILESCC(C)C(CNC(CC(=O)O)C(=O)CF)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25FN2O5/c1-12(2)15(10-20-14(8-17(23)24)16(22)9-19)21-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyNFBHGEYPVHFKAC-UHFFFAOYSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
(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 N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid (CID 170318118) is 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid is CC(C)C(CNC(CC(=O)O)C(=O)CF)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid?
The InChIKey is NFBHGEYPVHFKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-12(2)15(10-20-14(8-17(23)24)16(22)9-19)21-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid has a molecular weight of 368.41 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 170318118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).