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

C12H15BrN2O3 — CID 113342221

IUPAC4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyFMRVWTILAHVMID-VIFPVBQESA-N
MW315.17 g/mol
LogP2.21
Rot. Bonds5

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

4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid (PubChem CID 113342221) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
PubChem CID113342221
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
SMILESCCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyFMRVWTILAHVMID-VIFPVBQESA-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

3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
(2R)-2-amino-N-(4-bromo-2-methylphenyl)pentanamide
CID 103793966
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
(2S)-2-amino-N-(3-bromo-4-pyridinyl)pentanamide
CID 107570334
(2R)-2-amino-N-(3-bromo-4-pyridinyl)pentanamide
CID 107570335
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)pentanamide
CID 107625667
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid?
The IUPAC name of 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid (CID 113342221) is 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid is CCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid?
The InChIKey is FMRVWTILAHVMID-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-9(14)11(16)15-10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid?
4-[[(2S)-2-aminopentanoyl]amino]-3-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 4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid is sourced from PubChem (CID 113342221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).