(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid

C13H19NO4 — CID 163517318

IUPAC(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid
SMILESC=C/C=C1\C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-6-8-7-9(8)18-12(17)14-10(11(15)16)13(2,3)4/h5-6,9-10H,1,7H2,2-4H3,(H,14,17)(H,15,16)/b8-6+/t9-,10-/m1/s1
InChIKeyDHVLWHRDMSMHGN-IZRRHEBBSA-N
MW253.30 g/mol
LogP2.10
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid (PubChem CID 163517318) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid
PubChem CID163517318
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid
SMILESC=C/C=C1\C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H19NO4/c1-5-6-8-7-9(8)18-12(17)14-10(11(15)16)13(2,3)4/h5-6,9-10H,1,7H2,2-4H3,(H,14,17)(H,15,16)/b8-6+/t9-,10-/m1/s1
InChIKeyDHVLWHRDMSMHGN-IZRRHEBBSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid (CID 163517318) is (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid is C=C/C=C1\C[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,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid?
The InChIKey is DHVLWHRDMSMHGN-IZRRHEBBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-6-8-7-9(8)18-12(17)14-10(11(15)16)13(2,3)4/h5-6,9-10H,1,7H2,2-4H3,(H,14,17)(H,15,16)/b8-6+/t9-,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 163517318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).