(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid

C12H15FN2O3 — CID 139477651

IUPAC(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccccc1CF)C(=O)O
InChIInChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyQKUXQMURWWKBHT-VIFPVBQESA-N
MW254.26 g/mol
LogP1.29
Rot. Bonds6

About (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid

(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid (PubChem CID 139477651) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
PubChem CID139477651
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccccc1CF)C(=O)O
InChIInChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyQKUXQMURWWKBHT-VIFPVBQESA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium
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CID 155427318
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
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2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
5-amino-N-[2-[(dimethylamino)methyl]phenyl]hexanamide
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CID 67117620
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid (CID 139477651) is (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccccc1CF)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid?
The InChIKey is QKUXQMURWWKBHT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-7-8-3-1-2-4-10(8)15-11(16)6-5-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid?
(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 139477651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).