tert-butyl (2S)-2-amino-5-bromopentanoate

C9H18BrNO2 — CID 11368747

IUPACtert-butyl (2S)-2-amino-5-bromopentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h7H,4-6,11H2,1-3H3/t7-/m0/s1
InChIKeyVXFVGNYWCULHSH-ZETCQYMHSA-N
MW252.15 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl (2S)-2-amino-5-bromopentanoate

tert-butyl (2S)-2-amino-5-bromopentanoate (PubChem CID 11368747) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-bromopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-bromopentanoate
PubChem CID11368747
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl (2S)-2-amino-5-bromopentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h7H,4-6,11H2,1-3H3/t7-/m0/s1
InChIKeyVXFVGNYWCULHSH-ZETCQYMHSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-amino-5-bromopentanoate 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

ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
CID 88744154
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-bromopentanoate?
The IUPAC name of tert-butyl (2S)-2-amino-5-bromopentanoate (CID 11368747) is tert-butyl (2S)-2-amino-5-bromopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-bromopentanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-5-bromopentanoate is CC(C)(C)OC(=O)[C@@H](N)CCCBr.
What is the InChIKey of tert-butyl (2S)-2-amino-5-bromopentanoate?
The InChIKey is VXFVGNYWCULHSH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(11)5-4-6-10/h7H,4-6,11H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-5-bromopentanoate?
tert-butyl (2S)-2-amino-5-bromopentanoate has a molecular weight of 252.15 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-bromopentanoate is sourced from PubChem (CID 11368747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).