(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid

C23H33NO5S — CID 90955789

IUPAC(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N[C@@H](CS(=O)O)C(=O)O
InChIInChI=1S/C23H33NO5S/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(25)24-20(22(26)27)15-30(28)29/h6,8-9,11-12,14,20H,7,10,13,15H2,1-5H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyLVLFJEZEQWGCKK-FQEVSTJZSA-N
MW435.59 g/mol
LogP4.31
Rot. Bonds9

About (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid

(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid (PubChem CID 90955789) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid
PubChem CID90955789
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N[C@@H](CS(=O)O)C(=O)O
InChIInChI=1S/C23H33NO5S/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(25)24-20(22(26)27)15-30(28)29/h6,8-9,11-12,14,20H,7,10,13,15H2,1-5H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyLVLFJEZEQWGCKK-FQEVSTJZSA-N
XLogP4.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
CID 15015799
(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
CID 6505333
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
CID 90477858
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-sulfobutanoic acid
CID 10096052
ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
CID 44592752
(2R)-3-amino-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 58619773
(2R)-3-(dimethylamino)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 91568877
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-methoxy-3-oxopropane-1-sulfonic acid
CID 58619769
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid?
The IUPAC name of (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid (CID 90955789) is (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid.
What is the SMILES notation for (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid?
The canonical SMILES for (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)N[C@@H](CS(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid?
The InChIKey is LVLFJEZEQWGCKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(25)24-20(22(26)27)15-30(28)29/h6,8-9,11-12,14,20H,7,10,13,15H2,1-5H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid?
(2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid has a molecular weight of 435.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfinopropanoic acid is sourced from PubChem (CID 90955789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).