2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid

C10H10BrN3O2 — CID 107799360

IUPAC2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
SMILESN#Cc1ccc(Br)cc1NCC(N)C(=O)O
InChIInChI=1S/C10H10BrN3O2/c11-7-2-1-6(4-12)9(3-7)14-5-8(13)10(15)16/h1-3,8,14H,5,13H2,(H,15,16)
InChIKeyTYNNVPXERAPMQA-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.14
Rot. Bonds4

About 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid

2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid (PubChem CID 107799360) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
PubChem CID107799360
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
SMILESN#Cc1ccc(Br)cc1NCC(N)C(=O)O
InChIInChI=1S/C10H10BrN3O2/c11-7-2-1-6(4-12)9(3-7)14-5-8(13)10(15)16/h1-3,8,14H,5,13H2,(H,15,16)
InChIKeyTYNNVPXERAPMQA-UHFFFAOYSA-N
XLogP1.14
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114901203
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
CID 107798203
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
CID 107797820
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid (CID 107799360) is 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid is N#Cc1ccc(Br)cc1NCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid?
The InChIKey is TYNNVPXERAPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c11-7-2-1-6(4-12)9(3-7)14-5-8(13)10(15)16/h1-3,8,14H,5,13H2,(H,15,16).
What are the key properties of 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid?
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid has a molecular weight of 284.11 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid is sourced from PubChem (CID 107799360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).