(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid

C12H13BrN2O5 — CID 107564729

IUPAC(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-2-3-10(12(17)18)14-11(16)8-6-7(15(19)20)4-5-9(8)13/h4-6,10H,2-3H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRHGJSMHELKAIHD-JTQLQIEISA-N
MW345.15 g/mol
LogP2.34
Rot. Bonds6

About (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid

(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid (PubChem CID 107564729) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
PubChem CID107564729
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-2-3-10(12(17)18)14-11(16)8-6-7(15(19)20)4-5-9(8)13/h4-6,10H,2-3H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRHGJSMHELKAIHD-JTQLQIEISA-N
XLogP2.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
CID 151470981
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid (CID 107564729) is (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is RHGJSMHELKAIHD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-2-3-10(12(17)18)14-11(16)8-6-7(15(19)20)4-5-9(8)13/h4-6,10H,2-3H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid?
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107564729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).