(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate

C15H22NO4- — CID 140648092

IUPAC(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)/p-1/t10-,11-,12-/m1/s1
InChIKeyZLNLGHIMCOKISX-IJLUTSLNSA-M
MW280.34 g/mol
LogP1.07
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate (PubChem CID 140648092) has the molecular formula C15H22NO4- and a molecular weight of 280.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
PubChem CID140648092
Molecular FormulaC15H22NO4-
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)/p-1/t10-,11-,12-/m1/s1
InChIKeyZLNLGHIMCOKISX-IJLUTSLNSA-M
XLogP1.07
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate (CID 140648092) is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate is C#CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate?
The InChIKey is ZLNLGHIMCOKISX-IJLUTSLNSA-M. The full InChI is InChI=1S/C15H23NO4/c1-5-6-7-8-10-9-11(10)20-14(19)16-12(13(17)18)15(2,3)4/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)/p-1/t10-,11-,12-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate?
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate has a molecular weight of 280.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate is sourced from PubChem (CID 140648092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).