3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid

C12H15BrN2O3 — CID 114003951

IUPAC3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
SMILESCCC[C@@H](N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyKZTRDLKTGSMALI-SECBINFHSA-N
MW315.17 g/mol
LogP2.21
Rot. Bonds5

About 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid

3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid (PubChem CID 114003951) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
PubChem CID114003951
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
SMILESCCC[C@@H](N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyKZTRDLKTGSMALI-SECBINFHSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)pentanamide
CID 107625667
(2R)-2-amino-N-(2-bromo-5-methoxyphenyl)pentanamide
CID 113264050
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
(2S)-2-amino-N-(3-bromo-4-pyridinyl)pentanamide
CID 107570334
(2R)-2-amino-N-(3-bromo-4-pyridinyl)pentanamide
CID 107570335

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid?
The IUPAC name of 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid (CID 114003951) is 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid is CCC[C@@H](N)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid?
The InChIKey is KZTRDLKTGSMALI-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-6-7(12(17)18)4-5-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid?
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 114003951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).