(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid

C12H12BrFN2O5 — CID 104780121

IUPAC(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c13-7-5-6(1-2-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyJTLGKNIGMNPDDG-VIFPVBQESA-N
MW363.14 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid

(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 104780121) has the molecular formula C12H12BrFN2O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
PubChem CID104780121
Molecular FormulaC12H12BrFN2O5
Molecular Weight363.14 g/mol
Exact Mass361.99
IUPAC Name(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c13-7-5-6(1-2-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyJTLGKNIGMNPDDG-VIFPVBQESA-N
XLogP2.03
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid (CID 104780121) is (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is JTLGKNIGMNPDDG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrFN2O5/c13-7-5-6(1-2-8(7)14)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid?
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid has a molecular weight of 363.14 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 104780121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).