(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

C28H44N2O5 — CID 88592431

IUPAC(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.NCCCC[C@H](NCC(=O)O)C(=O)O
InChIInChI=1S/C20H28O.C8H16N2O4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,8-9,11-13,15H,7,10,14H2,1-5H3;6,10H,1-5,9H2,(H,11,12)(H,13,14)/t;6-/m.0/s1
InChIKeyZIEYPPNFFOPPRW-ZCMDIHMWSA-N
MW488.67 g/mol
LogP4.96
Rot. Bonds13

About (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 88592431) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
PubChem CID88592431
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.NCCCC[C@H](NCC(=O)O)C(=O)O
InChIInChI=1S/C20H28O.C8H16N2O4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,8-9,11-13,15H,7,10,14H2,1-5H3;6,10H,1-5,9H2,(H,11,12)(H,13,14)/t;6-/m.0/s1
InChIKeyZIEYPPNFFOPPRW-ZCMDIHMWSA-N
XLogP4.96
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (CID 88592431) is (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O.NCCCC[C@H](NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is ZIEYPPNFFOPPRW-ZCMDIHMWSA-N. The full InChI is InChI=1S/C20H28O.C8H16N2O4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,8-9,11-13,15H,7,10,14H2,1-5H3;6,10H,1-5,9H2,(H,11,12)(H,13,14)/t;6-/m.0/s1.
What are the key properties of (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
(2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 488.67 g/mol, XLogP of 4.96, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(carboxymethylamino)hexanoic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 88592431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).