tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate

C14H23NO3 — CID 113349823

IUPACtert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
SMILESC#CCCCCC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-7-8-9-10-12(16)15-11(2)13(17)18-14(3,4)5/h1,11H,7-10H2,2-5H3,(H,15,16)/t11-/m0/s1
InChIKeySKZGLSOTUROBLG-NSHDSACASA-N
MW253.34 g/mol
LogP2.03
Rot. Bonds6

About tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate

tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate (PubChem CID 113349823) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
PubChem CID113349823
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (2S)-2-(hept-6-ynoylamino)propanoate
SMILESC#CCCCCC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-7-8-9-10-12(16)15-11(2)13(17)18-14(3,4)5/h1,11H,7-10H2,2-5H3,(H,15,16)/t11-/m0/s1
InChIKeySKZGLSOTUROBLG-NSHDSACASA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate (CID 113349823) is tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate is C#CCCCCC(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate?
The InChIKey is SKZGLSOTUROBLG-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-7-8-9-10-12(16)15-11(2)13(17)18-14(3,4)5/h1,11H,7-10H2,2-5H3,(H,15,16)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate?
tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate has a molecular weight of 253.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hept-6-ynoylamino)propanoate is sourced from PubChem (CID 113349823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).