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

C15H19BrFN3O4 — CID 71526008

IUPAC2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrFN3O4/c1-8(2)5-12(14(23)18-7-13(21)22)20-15(24)19-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyGWOULRCUFTYSHG-LBPRGKRZSA-N
MW404.24 g/mol
LogP2.33
Rot. Bonds7

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

2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 71526008) has the molecular formula C15H19BrFN3O4 and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
PubChem CID71526008
Molecular FormulaC15H19BrFN3O4
Molecular Weight404.24 g/mol
Exact Mass403.05
IUPAC Name2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrFN3O4/c1-8(2)5-12(14(23)18-7-13(21)22)20-15(24)19-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyGWOULRCUFTYSHG-LBPRGKRZSA-N
XLogP2.33
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid (CID 71526008) is 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is GWOULRCUFTYSHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrFN3O4/c1-8(2)5-12(14(23)18-7-13(21)22)20-15(24)19-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 404.24 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 71526008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).