tert-butyl (2S)-2-aminopent-4-ynoate

C9H15NO2 — CID 44754800

IUPACtert-butyl (2S)-2-aminopent-4-ynoate
SMILESC#CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7(10)8(11)12-9(2,3)4/h1,7H,6,10H2,2-4H3/t7-/m0/s1
InChIKeySCWSRJDAGCBOBP-ZETCQYMHSA-N
MW169.22 g/mol
LogP0.68
Rot. Bonds2

About tert-butyl (2S)-2-aminopent-4-ynoate

tert-butyl (2S)-2-aminopent-4-ynoate (PubChem CID 44754800) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminopent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminopent-4-ynoate
PubChem CID44754800
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl (2S)-2-aminopent-4-ynoate
SMILESC#CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7(10)8(11)12-9(2,3)4/h1,7H,6,10H2,2-4H3/t7-/m0/s1
InChIKeySCWSRJDAGCBOBP-ZETCQYMHSA-N
XLogP0.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-aminopent-4-ynoate 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

(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
CID 56982899
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
tert-butyl 2-amino-3-oxo-3-(prop-2-ynylamino)propanoate
CID 87278787
tert-butyl 2-amino-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 90348684
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-aminopent-4-ynoate?
The IUPAC name of tert-butyl (2S)-2-aminopent-4-ynoate (CID 44754800) is tert-butyl (2S)-2-aminopent-4-ynoate.
What is the SMILES notation for tert-butyl (2S)-2-aminopent-4-ynoate?
The canonical SMILES for tert-butyl (2S)-2-aminopent-4-ynoate is C#CC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-aminopent-4-ynoate?
The InChIKey is SCWSRJDAGCBOBP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-7(10)8(11)12-9(2,3)4/h1,7H,6,10H2,2-4H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-aminopent-4-ynoate?
tert-butyl (2S)-2-aminopent-4-ynoate has a molecular weight of 169.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminopent-4-ynoate is sourced from PubChem (CID 44754800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).