(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane

C26H42N2O6S — CID 160788410

IUPAC(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
SMILESC.CCC1(c2cccc(OC(=O)/C(=C/C(=O)N[C@H](C(=O)O)C(C)C)OC)c2)CCCCN(C)C1.S
InChIInChI=1S/C25H36N2O6.CH4.H2S/c1-6-25(12-7-8-13-27(4)16-25)18-10-9-11-19(14-18)33-24(31)20(32-5)15-21(28)26-22(17(2)3)23(29)30;;/h9-11,14-15,17,22H,6-8,12-13,16H2,1-5H3,(H,26,28)(H,29,30);1H4;1H2/b20-15-;;/t22-,25?;;/m0../s1
InChIKeySBNCAJVWNAJBPP-XXTNCQFLSA-N
MW510.70 g/mol
LogP3.86
Rot. Bonds9

About (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane

(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane (PubChem CID 160788410) has the molecular formula C26H42N2O6S and a molecular weight of 510.70 g/mol. Its IUPAC name is (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane.

Molecular Properties

Compound Name(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
PubChem CID160788410
Molecular FormulaC26H42N2O6S
Molecular Weight510.70 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane
SMILESC.CCC1(c2cccc(OC(=O)/C(=C/C(=O)N[C@H](C(=O)O)C(C)C)OC)c2)CCCCN(C)C1.S
InChIInChI=1S/C25H36N2O6.CH4.H2S/c1-6-25(12-7-8-13-27(4)16-25)18-10-9-11-19(14-18)33-24(31)20(32-5)15-21(28)26-22(17(2)3)23(29)30;;/h9-11,14-15,17,22H,6-8,12-13,16H2,1-5H3,(H,26,28)(H,29,30);1H4;1H2/b20-15-;;/t22-,25?;;/m0../s1
InChIKeySBNCAJVWNAJBPP-XXTNCQFLSA-N
XLogP3.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane?
The IUPAC name of (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane (CID 160788410) is (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane.
What is the SMILES notation for (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane?
The canonical SMILES for (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane is C.CCC1(c2cccc(OC(=O)/C(=C/C(=O)N[C@H](C(=O)O)C(C)C)OC)c2)CCCCN(C)C1.S.
What is the InChIKey of (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane?
The InChIKey is SBNCAJVWNAJBPP-XXTNCQFLSA-N. The full InChI is InChI=1S/C25H36N2O6.CH4.H2S/c1-6-25(12-7-8-13-27(4)16-25)18-10-9-11-19(14-18)33-24(31)20(32-5)15-21(28)26-22(17(2)3)23(29)30;;/h9-11,14-15,17,22H,6-8,12-13,16H2,1-5H3,(H,26,28)(H,29,30);1H4;1H2/b20-15-;;/t22-,25?;;/m0../s1.
What are the key properties of (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane?
(2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane has a molecular weight of 510.70 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid;methane;sulfane is sourced from PubChem (CID 160788410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).