(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione

C12H21N3O3 — CID 123979641

IUPAC(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)[C@H]1C=CC(=O)NCCOC[C@H](N)C(=O)N1
InChIInChI=1S/C12H21N3O3/c1-8(2)10-3-4-11(16)14-5-6-18-7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1
InChIKeyPTQUPSKSKWAEFR-VHSXEESVSA-N
MW255.32 g/mol
LogP-0.84
Rot. Bonds1

About (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione

(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione (PubChem CID 123979641) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione.

Molecular Properties

Compound Name(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
PubChem CID123979641
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione
SMILESCC(C)[C@H]1C=CC(=O)NCCOC[C@H](N)C(=O)N1
InChIInChI=1S/C12H21N3O3/c1-8(2)10-3-4-11(16)14-5-6-18-7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1
InChIKeyPTQUPSKSKWAEFR-VHSXEESVSA-N
XLogP-0.84
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The IUPAC name of (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione (CID 123979641) is (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione.
What is the SMILES notation for (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The canonical SMILES for (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione is CC(C)[C@H]1C=CC(=O)NCCOC[C@H](N)C(=O)N1.
What is the InChIKey of (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
The InChIKey is PTQUPSKSKWAEFR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)10-3-4-11(16)14-5-6-18-7-9(13)12(17)15-10/h3-4,8-10H,5-7,13H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1.
What are the key properties of (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione?
(8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione has a molecular weight of 255.32 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S)-11-amino-8-propan-2-yl-1-oxa-4,9-diazacyclododec-6-ene-5,10-dione is sourced from PubChem (CID 123979641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).