(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid

C16H21BrFN3O4 — CID 71525919

IUPAC(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H21BrFN3O4/c1-8(2)6-13(14(22)19-9(3)15(23)24)21-16(25)20-12-5-4-10(17)7-11(12)18/h4-5,7-9,13H,6H2,1-3H3,(H,19,22)(H,23,24)(H2,20,21,25)/t9-,13-/m0/s1
InChIKeyBEVMVJHUDJGQIZ-ZANVPECISA-N
MW418.26 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 71525919) has the molecular formula C16H21BrFN3O4 and a molecular weight of 418.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID71525919
Molecular FormulaC16H21BrFN3O4
Molecular Weight418.26 g/mol
Exact Mass417.07
IUPAC Name(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H21BrFN3O4/c1-8(2)6-13(14(22)19-9(3)15(23)24)21-16(25)20-12-5-4-10(17)7-11(12)18/h4-5,7-9,13H,6H2,1-3H3,(H,19,22)(H,23,24)(H2,20,21,25)/t9-,13-/m0/s1
InChIKeyBEVMVJHUDJGQIZ-ZANVPECISA-N
XLogP2.71
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid (CID 71525919) is (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is BEVMVJHUDJGQIZ-ZANVPECISA-N. The full InChI is InChI=1S/C16H21BrFN3O4/c1-8(2)6-13(14(22)19-9(3)15(23)24)21-16(25)20-12-5-4-10(17)7-11(12)18/h4-5,7-9,13H,6H2,1-3H3,(H,19,22)(H,23,24)(H2,20,21,25)/t9-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 418.26 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 71525919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).