2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid

C15H19BrFN3O4 — CID 71526378

IUPAC2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrFN3O4/c1-3-8(2)13(14(23)18-7-12(21)22)20-15(24)19-11-5-4-9(16)6-10(11)17/h4-6,8,13H,3,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t8-,13-/m0/s1
InChIKeyQTXGBSUJMGBGRI-SDBXPKJASA-N
MW404.24 g/mol
LogP2.33
Rot. Bonds7

About 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 71526378) has the molecular formula C15H19BrFN3O4 and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid
PubChem CID71526378
Molecular FormulaC15H19BrFN3O4
Molecular Weight404.24 g/mol
Exact Mass403.05
IUPAC Name2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrFN3O4/c1-3-8(2)13(14(23)18-7-12(21)22)20-15(24)19-11-5-4-9(16)6-10(11)17/h4-6,8,13H,3,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t8-,13-/m0/s1
InChIKeyQTXGBSUJMGBGRI-SDBXPKJASA-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

Analyze 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153
(S)-2-[3-(2-Fluoro-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16405314
{[(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanoyl]amino}acetic acid
CID 71526008
(2S)-2-({[(4-bromo-2-fluorophenyl)amino]carbonyl}amino)-3-methylbutanoic acid
CID 61182966
{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino}acetic acid
CID 71525637

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid (CID 71526378) is 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is QTXGBSUJMGBGRI-SDBXPKJASA-N. The full InChI is InChI=1S/C15H19BrFN3O4/c1-3-8(2)13(14(23)18-7-12(21)22)20-15(24)19-11-5-4-9(16)6-10(11)17/h4-6,8,13H,3,7H2,1-2H3,(H,18,23)(H,21,22)(H2,19,20,24)/t8-,13-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-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,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 71526378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).