acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine

C23H43N5O8 — CID 68671763

IUPACacetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N[C@H](c1ccccc1)[C@@H]1CNCCNCCNCCN1
InChIInChI=1S/C15H27N5.4C2H4O2/c16-15(13-4-2-1-3-5-13)14-12-19-9-8-17-6-7-18-10-11-20-14;4*1-2(3)4/h1-5,14-15,17-20H,6-12,16H2;4*1H3,(H,3,4)/t14-,15+;;;;/m0..../s1
InChIKeyDEVARDVUNRUDNE-VSDDYELYSA-N
MW517.62 g/mol
LogP-0.21
Rot. Bonds2

About acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine

acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine (PubChem CID 68671763) has the molecular formula C23H43N5O8 and a molecular weight of 517.62 g/mol. Its IUPAC name is acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine.

Molecular Properties

Compound Nameacetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine
PubChem CID68671763
Molecular FormulaC23H43N5O8
Molecular Weight517.62 g/mol
Exact Mass517.31
IUPAC Nameacetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N[C@H](c1ccccc1)[C@@H]1CNCCNCCNCCN1
InChIInChI=1S/C15H27N5.4C2H4O2/c16-15(13-4-2-1-3-5-13)14-12-19-9-8-17-6-7-18-10-11-20-14;4*1-2(3)4/h1-5,14-15,17-20H,6-12,16H2;4*1H3,(H,3,4)/t14-,15+;;;;/m0..../s1
InChIKeyDEVARDVUNRUDNE-VSDDYELYSA-N
XLogP-0.21
TPSA223.34 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 5-0.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine?
The IUPAC name of acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine (CID 68671763) is acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine.
What is the SMILES notation for acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine?
The canonical SMILES for acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N[C@H](c1ccccc1)[C@@H]1CNCCNCCNCCN1.
What is the InChIKey of acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine?
The InChIKey is DEVARDVUNRUDNE-VSDDYELYSA-N. The full InChI is InChI=1S/C15H27N5.4C2H4O2/c16-15(13-4-2-1-3-5-13)14-12-19-9-8-17-6-7-18-10-11-20-14;4*1-2(3)4/h1-5,14-15,17-20H,6-12,16H2;4*1H3,(H,3,4)/t14-,15+;;;;/m0..../s1.
What are the key properties of acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine?
acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine has a molecular weight of 517.62 g/mol, XLogP of -0.21, 2 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(R)-phenyl-[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine is sourced from PubChem (CID 68671763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).