methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate

C17H24FN3O4 — CID 155056043

IUPACmethyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@@H](C(=O)OC)[C@@H](C)c1ccc(NC(=O)C(C)N)c(F)c1
InChIInChI=1S/C17H24FN3O4/c1-5-14(22)21-15(17(24)25-4)9(2)11-6-7-13(12(18)8-11)20-16(23)10(3)19/h6-10,15H,5,19H2,1-4H3,(H,20,23)(H,21,22)/t9-,10?,15+/m0/s1
InChIKeyMSUXUUJKDBIRAZ-JGQSAAPQSA-N
MW353.39 g/mol
LogP1.28
Rot. Bonds7

About methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate

methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate (PubChem CID 155056043) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate
PubChem CID155056043
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Namemethyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@@H](C(=O)OC)[C@@H](C)c1ccc(NC(=O)C(C)N)c(F)c1
InChIInChI=1S/C17H24FN3O4/c1-5-14(22)21-15(17(24)25-4)9(2)11-6-7-13(12(18)8-11)20-16(23)10(3)19/h6-10,15H,5,19H2,1-4H3,(H,20,23)(H,21,22)/t9-,10?,15+/m0/s1
InChIKeyMSUXUUJKDBIRAZ-JGQSAAPQSA-N
XLogP1.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate 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

(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
CID 155024990
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
(2S)-2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)propanamide
CID 119308643
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]azanium
CID 167365975
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium
CID 154618109
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
2-amino-N-(2-ethoxy-4-fluorophenyl)propanamide;hydrochloride
CID 119286702

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate?
The IUPAC name of methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate (CID 155056043) is methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate?
The canonical SMILES for methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate is CCC(=O)N[C@@H](C(=O)OC)[C@@H](C)c1ccc(NC(=O)C(C)N)c(F)c1.
What is the InChIKey of methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate?
The InChIKey is MSUXUUJKDBIRAZ-JGQSAAPQSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-5-14(22)21-15(17(24)25-4)9(2)11-6-7-13(12(18)8-11)20-16(23)10(3)19/h6-10,15H,5,19H2,1-4H3,(H,20,23)(H,21,22)/t9-,10?,15+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate?
methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate has a molecular weight of 353.39 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate is sourced from PubChem (CID 155056043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).