(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid

C17H23FN2O4 — CID 2282609

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-10(2)8-15(17(23)24)20-16(22)14(19-11(3)21)9-12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyXGHQCBXARBIIHA-GJZGRUSLSA-N
MW338.38 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 2282609) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID2282609
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-10(2)8-15(17(23)24)20-16(22)14(19-11(3)21)9-12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyXGHQCBXARBIIHA-GJZGRUSLSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21147885
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 175804423
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid (CID 2282609) is (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is XGHQCBXARBIIHA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10(2)8-15(17(23)24)20-16(22)14(19-11(3)21)9-12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 338.38 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 2282609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).