(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid

C8H13BrN2O4 — CID 90680371

IUPAC(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)CBr)C(=O)O
InChIInChI=1S/C8H13BrN2O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1
InChIKeyLSVCWUKTQRTKEW-RFZPGFLSSA-N
MW281.11 g/mol
LogP-0.52
Rot. Bonds5

About (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 90680371) has the molecular formula C8H13BrN2O4 and a molecular weight of 281.11 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID90680371
Molecular FormulaC8H13BrN2O4
Molecular Weight281.11 g/mol
Exact Mass280.01
IUPAC Name(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)CBr)C(=O)O
InChIInChI=1S/C8H13BrN2O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1
InChIKeyLSVCWUKTQRTKEW-RFZPGFLSSA-N
XLogP-0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
Ala-Gly
CID 6998029
Ala-Ala-Ala
CID 5478845
N-Glycylalanine
CID 98153
Alanyl-alanyl-alanyl-alanine
CID 5478846
Glycyl-L-alanine
CID 1551643
D,L-Alanylglycylglycine
CID 136714
(2S)-2-amino-3-[(2-bromoacetyl)amino]propanoic acid
CID 3036066
DL-Alanyl-DL-alanine
CID 601
N-(DL-2-Bromopropionyl)-DL-alanine
CID 97933
alanyl-D-alanine
CID 96796

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid (CID 90680371) is (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@@H](C)NC(=O)CBr)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is LSVCWUKTQRTKEW-RFZPGFLSSA-N. The full InChI is InChI=1S/C8H13BrN2O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 281.11 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90680371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).