2-(1-bromoethoxycarbonylamino)propanoic acid

C6H10BrNO4 — CID 87845252

IUPAC2-(1-bromoethoxycarbonylamino)propanoic acid
SMILESCC(Br)OC(=O)NC(C)C(=O)O
InChIInChI=1S/C6H10BrNO4/c1-3(5(9)10)8-6(11)12-4(2)7/h3-4H,1-2H3,(H,8,11)(H,9,10)
InChIKeyFWHMLQDPVVDFSI-UHFFFAOYSA-N
MW240.05 g/mol
LogP0.93
Rot. Bonds3

About 2-(1-bromoethoxycarbonylamino)propanoic acid

2-(1-bromoethoxycarbonylamino)propanoic acid (PubChem CID 87845252) has the molecular formula C6H10BrNO4 and a molecular weight of 240.05 g/mol. Its IUPAC name is 2-(1-bromoethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(1-bromoethoxycarbonylamino)propanoic acid
PubChem CID87845252
Molecular FormulaC6H10BrNO4
Molecular Weight240.05 g/mol
Exact Mass238.98
IUPAC Name2-(1-bromoethoxycarbonylamino)propanoic acid
SMILESCC(Br)OC(=O)NC(C)C(=O)O
InChIInChI=1S/C6H10BrNO4/c1-3(5(9)10)8-6(11)12-4(2)7/h3-4H,1-2H3,(H,8,11)(H,9,10)
InChIKeyFWHMLQDPVVDFSI-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.05
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-bromoethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(methoxycarbonylamino)propanoic acid;sulfane
CID 159664208
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
CID 6933164
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-(2-chloroethoxycarbonylamino)propanoic acid
CID 78070578
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
CID 131853085
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-(1-bromoethoxycarbonylamino)propanoic acid (CID 87845252) is 2-(1-bromoethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-(1-bromoethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-(1-bromoethoxycarbonylamino)propanoic acid is CC(Br)OC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-(1-bromoethoxycarbonylamino)propanoic acid?
The InChIKey is FWHMLQDPVVDFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO4/c1-3(5(9)10)8-6(11)12-4(2)7/h3-4H,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 2-(1-bromoethoxycarbonylamino)propanoic acid?
2-(1-bromoethoxycarbonylamino)propanoic acid has a molecular weight of 240.05 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 87845252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).