methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate

C19H25FN2O6 — CID 10318568

IUPACmethyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIInChI=1S/C19H25FN2O6/c1-12(2)17(22-19(26)28-11-13-7-5-4-6-8-13)18(25)21-14(15(23)10-20)9-16(24)27-3/h4-8,12,14,17H,9-11H2,1-3H3,(H,21,25)(H,22,26)/t14?,17-/m0/s1
InChIKeyDPHACENAZHGWHS-JRZJBTRGSA-N
MW396.42 g/mol
LogP1.52
Rot. Bonds10

About methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate

methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate (PubChem CID 10318568) has the molecular formula C19H25FN2O6 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
PubChem CID10318568
Molecular FormulaC19H25FN2O6
Molecular Weight396.42 g/mol
Exact Mass396.17
IUPAC Namemethyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIInChI=1S/C19H25FN2O6/c1-12(2)17(22-19(26)28-11-13-7-5-4-6-8-13)18(25)21-14(15(23)10-20)9-16(24)27-3/h4-8,12,14,17H,9-11H2,1-3H3,(H,21,25)(H,22,26)/t14?,17-/m0/s1
InChIKeyDPHACENAZHGWHS-JRZJBTRGSA-N
XLogP1.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
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
2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
CID 11957787
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
(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 (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(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

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate?
The IUPAC name of methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate (CID 10318568) is methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate?
The canonical SMILES for methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate is COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF.
What is the InChIKey of methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate?
The InChIKey is DPHACENAZHGWHS-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H25FN2O6/c1-12(2)17(22-19(26)28-11-13-7-5-4-6-8-13)18(25)21-14(15(23)10-20)9-16(24)27-3/h4-8,12,14,17H,9-11H2,1-3H3,(H,21,25)(H,22,26)/t14?,17-/m0/s1.
What are the key properties of methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate?
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate has a molecular weight of 396.42 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 10318568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).